data_5399 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5399 _Entry.Title ; Conservation of chemical shift and secondary structure of the PNT/SAM domains from the Ets family of transcription factors ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-06-17 _Entry.Accession_date 2002-06-18 _Entry.Last_release_date 2002-11-04 _Entry.Original_release_date 2002-11-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Cameron Mackereth . D. . 5399 2 Manuela Schaerpf . . . 5399 3 Lisa Gentile . N. . 5399 4 Lawrence McIntosh . P. . 5399 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5399 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 671 5399 '13C chemical shifts' 432 5399 '15N chemical shifts' 112 5399 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-11-04 2002-06-17 original author . 5399 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5399 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letters to the Editor: New NMR assignments chemical shift and secondary structure conservation of the PNT/SAM domains from the Ets family of transcription factors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 71 _Citation.Page_last 72 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Cameron Mackereth . D. . 5399 1 2 Manuela Scharpf . . . 5399 1 3 Lisa Gentile . N. . 5399 1 4 Lawrence McIntosh . P. . 5399 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'PNT/SAM domain' 5399 1 'secondary chemical shift' 5399 1 homology 5399 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Erg _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Erg _Assembly.Entry_ID 5399 _Assembly.ID 1 _Assembly.Name 'Erg Pointed Domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5399 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Erg Pointed domain' 1 $Erg_PNT . . . native . . . . . 5399 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Erg Pointed Domain' system 5399 1 Erg abbreviation 5399 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'PNT domain / SAM domain' 5399 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Erg_PNT _Entity.Sf_category entity _Entity.Sf_framecode Erg_PNT _Entity.Entry_ID 5399 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Erg Pointed Domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMEEKHMPPPNMTTNERR VIVPADPTLWSTDHVRQWLE WAVKEYGLPDVNILLFQNID GKELCKMTKDDFQRLTPSYN ADILLSHLHYLRETPLP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11381 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; This is a fragment of the p55 isoform of Erg corresponding to the Pointed (PNT) or SAM domain (residues 108-201). ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1SXE . "The Solution Structure Of The Pointed (Pnt) Domain From The Transcrition Factor Erg" . . . . . 100.00 97 100.00 100.00 3.45e-65 . . . . 5399 1 2 no DBJ BAG60145 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 486 97.94 98.97 1.99e-60 . . . . 5399 1 3 no DBJ BAG62127 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 479 98.97 100.00 2.09e-61 . . . . 5399 1 4 no DBJ BAG62837 . "unnamed protein product [Homo sapiens]" . . . . . 86.60 362 100.00 100.00 5.38e-52 . . . . 5399 1 5 no DBJ BAG64546 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 387 98.97 100.00 7.59e-62 . . . . 5399 1 6 no DBJ BAH24130 . "v-ets erythroblastosis virus E26 oncogene homolog [synthetic construct]" . . . . . 100.00 479 98.97 100.00 2.09e-61 . . . . 5399 1 7 no EMBL CAA54404 . "ERG [Gallus gallus]" . . . . . 100.00 478 96.91 100.00 2.52e-60 . . . . 5399 1 8 no EMBL CAL37450 . "hypothetical protein [synthetic construct]" . . . . . 100.00 479 98.97 100.00 2.09e-61 . . . . 5399 1 9 no GB AAA35811 . "erg1 protein [Homo sapiens]" . . . . . 100.00 363 98.97 100.00 7.29e-62 . . . . 5399 1 10 no GB AAA52398 . "erg 2 protein [Homo sapiens]" . . . . . 100.00 462 98.97 100.00 2.19e-61 . . . . 5399 1 11 no GB AAH40168 . "V-ets erythroblastosis virus E26 oncogene homolog (avian) [Homo sapiens]" . . . . . 100.00 479 98.97 100.00 2.09e-61 . . . . 5399 1 12 no GB AAI48055 . "ERG protein [Bos taurus]" . . . . . 100.00 455 96.91 98.97 9.19e-60 . . . . 5399 1 13 no GB AAP41719 . "Ets-related protein isoform 7 [Homo sapiens]" . . . . . 100.00 317 98.97 100.00 3.09e-63 . . . . 5399 1 14 no REF NP_001095653 . "transcriptional regulator ERG [Bos taurus]" . . . . . 100.00 455 96.91 98.97 9.19e-60 . . . . 5399 1 15 no REF NP_001129626 . "transcriptional regulator ERG isoform 3 [Homo sapiens]" . . . . . 100.00 486 98.97 100.00 2.68e-61 . . . . 5399 1 16 no REF NP_001129627 . "transcriptional regulator ERG isoform 4 [Homo sapiens]" . . . . . 100.00 387 98.97 100.00 7.59e-62 . . . . 5399 1 17 no REF NP_001230357 . "transcriptional regulator ERG isoform 3 [Homo sapiens]" . . . . . 100.00 486 98.97 100.00 2.68e-61 . . . . 5399 1 18 no REF NP_001230358 . "transcriptional regulator ERG isoform 5 [Homo sapiens]" . . . . . 100.00 363 98.97 100.00 7.29e-62 . . . . 5399 1 19 no SP P11308 . "RecName: Full=Transcriptional regulator ERG; AltName: Full=Transforming protein ERG [Homo sapiens]" . . . . . 100.00 486 98.97 100.00 2.68e-61 . . . . 5399 1 20 no SP Q90837 . "RecName: Full=Transcriptional regulator Erg [Gallus gallus]" . . . . . 100.00 478 96.91 100.00 2.52e-60 . . . . 5399 1 21 no TPG DAA32951 . "TPA: v-ets erythroblastosis virus E26 oncogene like [Bos taurus]" . . . . . 100.00 455 96.91 98.97 9.90e-60 . . . . 5399 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Erg Pointed Domain' common 5399 1 'Erg PNT' abbreviation 5399 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 105 GLY . 5399 1 2 106 SER . 5399 1 3 107 HIS . 5399 1 4 108 MET . 5399 1 5 109 GLU . 5399 1 6 110 GLU . 5399 1 7 111 LYS . 5399 1 8 112 HIS . 5399 1 9 113 MET . 5399 1 10 114 PRO . 5399 1 11 115 PRO . 5399 1 12 116 PRO . 5399 1 13 117 ASN . 5399 1 14 118 MET . 5399 1 15 119 THR . 5399 1 16 120 THR . 5399 1 17 121 ASN . 5399 1 18 122 GLU . 5399 1 19 123 ARG . 5399 1 20 124 ARG . 5399 1 21 125 VAL . 5399 1 22 126 ILE . 5399 1 23 127 VAL . 5399 1 24 128 PRO . 5399 1 25 129 ALA . 5399 1 26 130 ASP . 5399 1 27 131 PRO . 5399 1 28 132 THR . 5399 1 29 133 LEU . 5399 1 30 134 TRP . 5399 1 31 135 SER . 5399 1 32 136 THR . 5399 1 33 137 ASP . 5399 1 34 138 HIS . 5399 1 35 139 VAL . 5399 1 36 140 ARG . 5399 1 37 141 GLN . 5399 1 38 142 TRP . 5399 1 39 143 LEU . 5399 1 40 144 GLU . 5399 1 41 145 TRP . 5399 1 42 146 ALA . 5399 1 43 147 VAL . 5399 1 44 148 LYS . 5399 1 45 149 GLU . 5399 1 46 150 TYR . 5399 1 47 151 GLY . 5399 1 48 152 LEU . 5399 1 49 153 PRO . 5399 1 50 154 ASP . 5399 1 51 155 VAL . 5399 1 52 156 ASN . 5399 1 53 157 ILE . 5399 1 54 158 LEU . 5399 1 55 159 LEU . 5399 1 56 160 PHE . 5399 1 57 161 GLN . 5399 1 58 162 ASN . 5399 1 59 163 ILE . 5399 1 60 164 ASP . 5399 1 61 165 GLY . 5399 1 62 166 LYS . 5399 1 63 167 GLU . 5399 1 64 168 LEU . 5399 1 65 169 CYS . 5399 1 66 170 LYS . 5399 1 67 171 MET . 5399 1 68 172 THR . 5399 1 69 173 LYS . 5399 1 70 174 ASP . 5399 1 71 175 ASP . 5399 1 72 176 PHE . 5399 1 73 177 GLN . 5399 1 74 178 ARG . 5399 1 75 179 LEU . 5399 1 76 180 THR . 5399 1 77 181 PRO . 5399 1 78 182 SER . 5399 1 79 183 TYR . 5399 1 80 184 ASN . 5399 1 81 185 ALA . 5399 1 82 186 ASP . 5399 1 83 187 ILE . 5399 1 84 188 LEU . 5399 1 85 189 LEU . 5399 1 86 190 SER . 5399 1 87 191 HIS . 5399 1 88 192 LEU . 5399 1 89 193 HIS . 5399 1 90 194 TYR . 5399 1 91 195 LEU . 5399 1 92 196 ARG . 5399 1 93 197 GLU . 5399 1 94 198 THR . 5399 1 95 199 PRO . 5399 1 96 200 LEU . 5399 1 97 201 PRO . 5399 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5399 1 . SER 2 2 5399 1 . HIS 3 3 5399 1 . MET 4 4 5399 1 . GLU 5 5 5399 1 . GLU 6 6 5399 1 . LYS 7 7 5399 1 . HIS 8 8 5399 1 . MET 9 9 5399 1 . PRO 10 10 5399 1 . PRO 11 11 5399 1 . PRO 12 12 5399 1 . ASN 13 13 5399 1 . MET 14 14 5399 1 . THR 15 15 5399 1 . THR 16 16 5399 1 . ASN 17 17 5399 1 . GLU 18 18 5399 1 . ARG 19 19 5399 1 . ARG 20 20 5399 1 . VAL 21 21 5399 1 . ILE 22 22 5399 1 . VAL 23 23 5399 1 . PRO 24 24 5399 1 . ALA 25 25 5399 1 . ASP 26 26 5399 1 . PRO 27 27 5399 1 . THR 28 28 5399 1 . LEU 29 29 5399 1 . TRP 30 30 5399 1 . SER 31 31 5399 1 . THR 32 32 5399 1 . ASP 33 33 5399 1 . HIS 34 34 5399 1 . VAL 35 35 5399 1 . ARG 36 36 5399 1 . GLN 37 37 5399 1 . TRP 38 38 5399 1 . LEU 39 39 5399 1 . GLU 40 40 5399 1 . TRP 41 41 5399 1 . ALA 42 42 5399 1 . VAL 43 43 5399 1 . LYS 44 44 5399 1 . GLU 45 45 5399 1 . TYR 46 46 5399 1 . GLY 47 47 5399 1 . LEU 48 48 5399 1 . PRO 49 49 5399 1 . ASP 50 50 5399 1 . VAL 51 51 5399 1 . ASN 52 52 5399 1 . ILE 53 53 5399 1 . LEU 54 54 5399 1 . LEU 55 55 5399 1 . PHE 56 56 5399 1 . GLN 57 57 5399 1 . ASN 58 58 5399 1 . ILE 59 59 5399 1 . ASP 60 60 5399 1 . GLY 61 61 5399 1 . LYS 62 62 5399 1 . GLU 63 63 5399 1 . LEU 64 64 5399 1 . CYS 65 65 5399 1 . LYS 66 66 5399 1 . MET 67 67 5399 1 . THR 68 68 5399 1 . LYS 69 69 5399 1 . ASP 70 70 5399 1 . ASP 71 71 5399 1 . PHE 72 72 5399 1 . GLN 73 73 5399 1 . ARG 74 74 5399 1 . LEU 75 75 5399 1 . THR 76 76 5399 1 . PRO 77 77 5399 1 . SER 78 78 5399 1 . TYR 79 79 5399 1 . ASN 80 80 5399 1 . ALA 81 81 5399 1 . ASP 82 82 5399 1 . ILE 83 83 5399 1 . LEU 84 84 5399 1 . LEU 85 85 5399 1 . SER 86 86 5399 1 . HIS 87 87 5399 1 . LEU 88 88 5399 1 . HIS 89 89 5399 1 . TYR 90 90 5399 1 . LEU 91 91 5399 1 . ARG 92 92 5399 1 . GLU 93 93 5399 1 . THR 94 94 5399 1 . PRO 95 95 5399 1 . LEU 96 96 5399 1 . PRO 97 97 5399 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5399 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Erg_PNT . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5399 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5399 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Erg_PNT . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . pET28a . . . ; The corresponding cDNA was cloned into pET28a using PCR generated NdeI and HindIII restriction enzyme sites, allowing for expression with an N-terminal His6-tag. ; . . 5399 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_Erg_PNT _Sample.Sf_category sample _Sample.Sf_framecode 15N_Erg_PNT _Sample.Entry_ID 5399 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Erg Pointed Domain' '[U-99% 15N]' . . 1 $Erg_PNT . . . 0.5 2.5 mM . . . . 5399 1 stop_ save_ save_13C-15N_Erg_PNT _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_Erg_PNT _Sample.Entry_ID 5399 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Erg Pointed Domain' '[U-99% 13C; U-99% 15N]' . . 1 $Erg_PNT . . 1.5 . . mM . . . . 5399 2 stop_ save_ save_10_13C-15N_Erg_PNT _Sample.Sf_category sample _Sample.Sf_framecode 10_13C-15N_Erg_PNT _Sample.Entry_ID 5399 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Erg Pointed Domain' '[U-10% 13C; U-99% 15N]' . . 1 $Erg_PNT . . 1.5 . . mM . . . . 5399 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 5399 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 n/a 5399 1 temperature 303 1 K 5399 1 'ionic strength' 0.05 . M 5399 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5399 _Software.ID 1 _Software.Name FELIX _Software.Version 2000 _Software.Details 'Accelrys, Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'processing spectra' 5399 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5399 _Software.ID 2 _Software.Name Sparky _Software.Version 3 _Software.Details ; T.D. Goddard and D.G. Kneller, University of California, San Francisco ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 5399 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer1 _NMR_spectrometer.Entry_ID 5399 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer2 _NMR_spectrometer.Entry_ID 5399 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5399 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer1 Varian INOVA . 600 . . . 5399 1 2 NMR_spectrometer2 Varian Unity . 500 . . . 5399 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5399 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5399 1 2 '1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5399 1 3 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5399 1 4 HBCBCACONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5399 1 5 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5399 1 6 HACAN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5399 1 7 H(CCO)NH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5399 1 8 C(CO)NH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5399 1 9 HHCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5399 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5399 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5399 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5399 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5399 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HBCBCACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5399 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5399 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HACAN _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5399 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name H(CCO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5399 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name C(CO)NH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5399 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HHCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5399 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5399 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5399 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5399 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts _Assigned_chem_shift_list.Entry_ID 5399 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 2 $13C-15N_Erg_PNT . 5399 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER CA C 13 60.07 0.05 . 1 . . . . . . . . 5399 1 2 . 1 1 2 2 SER CB C 13 64.63 0.05 . 1 . . . . . . . . 5399 1 3 . 1 1 3 3 HIS CD2 C 13 120.02 0.05 . 1 . . . . . . . . 5399 1 4 . 1 1 3 3 HIS HD2 H 1 7.04 0.05 . 1 . . . . . . . . 5399 1 5 . 1 1 3 3 HIS N N 15 120.63 0.11 . 1 . . . . . . . . 5399 1 6 . 1 1 4 4 MET CA C 13 55.52 0.08 . 1 . . . . . . . . 5399 1 7 . 1 1 4 4 MET CB C 13 32.95 0.03 . 1 . . . . . . . . 5399 1 8 . 1 1 4 4 MET CE C 13 17.09 0.05 . 1 . . . . . . . . 5399 1 9 . 1 1 4 4 MET CG C 13 31.89 0.1 . 1 . . . . . . . . 5399 1 10 . 1 1 4 4 MET C C 13 175.94 0.05 . 1 . . . . . . . . 5399 1 11 . 1 1 4 4 MET HA H 1 4.55 0.01 . 1 . . . . . . . . 5399 1 12 . 1 1 4 4 MET HB2 H 1 1.98 0.05 . 2 . . . . . . . . 5399 1 13 . 1 1 4 4 MET HB3 H 1 2.12 0.01 . 2 . . . . . . . . 5399 1 14 . 1 1 4 4 MET HE1 H 1 2.07 0.05 . 1 . . . . . . . . 5399 1 15 . 1 1 4 4 MET HE2 H 1 2.07 0.05 . 1 . . . . . . . . 5399 1 16 . 1 1 4 4 MET HE3 H 1 2.07 0.05 . 1 . . . . . . . . 5399 1 17 . 1 1 4 4 MET HG2 H 1 2.5 0.01 . 2 . . . . . . . . 5399 1 18 . 1 1 4 4 MET HG3 H 1 2.58 0.05 . 2 . . . . . . . . 5399 1 19 . 1 1 4 4 MET N N 15 115.37 0.05 . 1 . . . . . . . . 5399 1 20 . 1 1 5 5 GLU CA C 13 56.6 0.07 . 1 . . . . . . . . 5399 1 21 . 1 1 5 5 GLU CB C 13 30.41 0.04 . 1 . . . . . . . . 5399 1 22 . 1 1 5 5 GLU CG C 13 36.39 0.05 . 1 . . . . . . . . 5399 1 23 . 1 1 5 5 GLU C C 13 176.4 0.05 . 1 . . . . . . . . 5399 1 24 . 1 1 5 5 GLU HA H 1 4.39 0.05 . 1 . . . . . . . . 5399 1 25 . 1 1 5 5 GLU HB2 H 1 1.93 0.05 . 1 . . . . . . . . 5399 1 26 . 1 1 5 5 GLU HB3 H 1 1.93 0.05 . 1 . . . . . . . . 5399 1 27 . 1 1 5 5 GLU HG2 H 1 2.23 0.05 . 1 . . . . . . . . 5399 1 28 . 1 1 5 5 GLU HG3 H 1 2.23 0.05 . 1 . . . . . . . . 5399 1 29 . 1 1 5 5 GLU H H 1 8.38 0.01 . 1 . . . . . . . . 5399 1 30 . 1 1 5 5 GLU N N 15 121.9 0.09 . 1 . . . . . . . . 5399 1 31 . 1 1 6 6 GLU CA C 13 56.7 0.05 . 1 . . . . . . . . 5399 1 32 . 1 1 6 6 GLU CB C 13 30.46 0.05 . 1 . . . . . . . . 5399 1 33 . 1 1 6 6 GLU CG C 13 36.38 0.05 . 1 . . . . . . . . 5399 1 34 . 1 1 6 6 GLU C C 13 176.35 0.05 . 1 . . . . . . . . 5399 1 35 . 1 1 6 6 GLU HA H 1 4.21 0.01 . 1 . . . . . . . . 5399 1 36 . 1 1 6 6 GLU HB2 H 1 1.93 0.05 . 1 . . . . . . . . 5399 1 37 . 1 1 6 6 GLU HB3 H 1 1.93 0.05 . 1 . . . . . . . . 5399 1 38 . 1 1 6 6 GLU HG2 H 1 2.21 0.05 . 1 . . . . . . . . 5399 1 39 . 1 1 6 6 GLU HG3 H 1 2.21 0.05 . 1 . . . . . . . . 5399 1 40 . 1 1 6 6 GLU H H 1 8.36 0.01 . 1 . . . . . . . . 5399 1 41 . 1 1 6 6 GLU N N 15 122.37 0.16 . 1 . . . . . . . . 5399 1 42 . 1 1 7 7 LYS CA C 13 56.16 0.04 . 1 . . . . . . . . 5399 1 43 . 1 1 7 7 LYS CB C 13 33.1 0.12 . 1 . . . . . . . . 5399 1 44 . 1 1 7 7 LYS CD C 13 29.04 0.08 . 1 . . . . . . . . 5399 1 45 . 1 1 7 7 LYS CE C 13 42.16 0.05 . 1 . . . . . . . . 5399 1 46 . 1 1 7 7 LYS CG C 13 24.7 0.02 . 1 . . . . . . . . 5399 1 47 . 1 1 7 7 LYS C C 13 175.18 0.05 . 1 . . . . . . . . 5399 1 48 . 1 1 7 7 LYS HA H 1 4.25 0.01 . 1 . . . . . . . . 5399 1 49 . 1 1 7 7 LYS HB2 H 1 1.69 0.01 . 1 . . . . . . . . 5399 1 50 . 1 1 7 7 LYS HB3 H 1 1.69 0.01 . 1 . . . . . . . . 5399 1 51 . 1 1 7 7 LYS HD2 H 1 1.61 0.01 . 1 . . . . . . . . 5399 1 52 . 1 1 7 7 LYS HD3 H 1 1.61 0.01 . 1 . . . . . . . . 5399 1 53 . 1 1 7 7 LYS HE2 H 1 2.94 0.01 . 1 . . . . . . . . 5399 1 54 . 1 1 7 7 LYS HE3 H 1 2.94 0.01 . 1 . . . . . . . . 5399 1 55 . 1 1 7 7 LYS HG2 H 1 1.31 0.01 . 1 . . . . . . . . 5399 1 56 . 1 1 7 7 LYS HG3 H 1 1.31 0.01 . 1 . . . . . . . . 5399 1 57 . 1 1 7 7 LYS H H 1 8.23 0.05 . 1 . . . . . . . . 5399 1 58 . 1 1 7 7 LYS N N 15 121.7 0.18 . 1 . . . . . . . . 5399 1 59 . 1 1 8 8 HIS CA C 13 55.91 0.05 . 1 . . . . . . . . 5399 1 60 . 1 1 8 8 HIS CB C 13 30.78 0.02 . 1 . . . . . . . . 5399 1 61 . 1 1 8 8 HIS CD2 C 13 120.06 0.05 . 1 . . . . . . . . 5399 1 62 . 1 1 8 8 HIS C C 13 174.85 0.05 . 1 . . . . . . . . 5399 1 63 . 1 1 8 8 HIS HA H 1 4.61 0.01 . 1 . . . . . . . . 5399 1 64 . 1 1 8 8 HIS HB2 H 1 3.02 0.05 . 2 . . . . . . . . 5399 1 65 . 1 1 8 8 HIS HB3 H 1 3.09 0.05 . 2 . . . . . . . . 5399 1 66 . 1 1 8 8 HIS HD2 H 1 7.03 0.05 . 1 . . . . . . . . 5399 1 67 . 1 1 8 8 HIS H H 1 8.28 0.05 . 1 . . . . . . . . 5399 1 68 . 1 1 8 8 HIS N N 15 120.58 0.16 . 1 . . . . . . . . 5399 1 69 . 1 1 9 9 MET CA C 13 53.01 0.07 . 1 . . . . . . . . 5399 1 70 . 1 1 9 9 MET CB C 13 32.72 0.13 . 1 . . . . . . . . 5399 1 71 . 1 1 9 9 MET CE C 13 16.96 0.05 . 1 . . . . . . . . 5399 1 72 . 1 1 9 9 MET CG C 13 32.13 0.12 . 1 . . . . . . . . 5399 1 73 . 1 1 9 9 MET HA H 1 4.75 0.01 . 1 . . . . . . . . 5399 1 74 . 1 1 9 9 MET HB2 H 1 1.89 0.01 . 2 . . . . . . . . 5399 1 75 . 1 1 9 9 MET HB3 H 1 1.99 0.01 . 2 . . . . . . . . 5399 1 76 . 1 1 9 9 MET HE1 H 1 2.06 0.05 . 1 . . . . . . . . 5399 1 77 . 1 1 9 9 MET HE2 H 1 2.06 0.05 . 1 . . . . . . . . 5399 1 78 . 1 1 9 9 MET HE3 H 1 2.06 0.05 . 1 . . . . . . . . 5399 1 79 . 1 1 9 9 MET HG2 H 1 2.48 0.01 . 2 . . . . . . . . 5399 1 80 . 1 1 9 9 MET HG3 H 1 2.55 0.01 . 2 . . . . . . . . 5399 1 81 . 1 1 9 9 MET H H 1 8.23 0.02 . 1 . . . . . . . . 5399 1 82 . 1 1 9 9 MET N N 15 123.31 0.09 . 1 . . . . . . . . 5399 1 83 . 1 1 10 10 PRO CA C 13 61.56 0.06 . 1 . . . . . . . . 5399 1 84 . 1 1 10 10 PRO CB C 13 30.82 0.06 . 1 . . . . . . . . 5399 1 85 . 1 1 10 10 PRO HA H 1 4.65 0.05 . 1 . . . . . . . . 5399 1 86 . 1 1 10 10 PRO N N 15 138.29 0.01 . 1 . . . . . . . . 5399 1 87 . 1 1 11 11 PRO CA C 13 61.22 0.23 . 1 . . . . . . . . 5399 1 88 . 1 1 11 11 PRO HA H 1 4.67 0.01 . 1 . . . . . . . . 5399 1 89 . 1 1 11 11 PRO N N 15 136.2 0.75 . 1 . . . . . . . . 5399 1 90 . 1 1 12 12 PRO CA C 13 63.2 0.06 . 1 . . . . . . . . 5399 1 91 . 1 1 12 12 PRO CB C 13 32.07 0.04 . 1 . . . . . . . . 5399 1 92 . 1 1 12 12 PRO CD C 13 50.42 0.05 . 1 . . . . . . . . 5399 1 93 . 1 1 12 12 PRO CG C 13 27.39 0.05 . 1 . . . . . . . . 5399 1 94 . 1 1 12 12 PRO C C 13 176.61 0.05 . 1 . . . . . . . . 5399 1 95 . 1 1 12 12 PRO HA H 1 4.38 0.05 . 1 . . . . . . . . 5399 1 96 . 1 1 12 12 PRO N N 15 134.68 0.01 . 1 . . . . . . . . 5399 1 97 . 1 1 13 13 ASN CA C 13 53.3 0.05 . 1 . . . . . . . . 5399 1 98 . 1 1 13 13 ASN CB C 13 38.79 0.01 . 1 . . . . . . . . 5399 1 99 . 1 1 13 13 ASN C C 13 176.05 0.05 . 1 . . . . . . . . 5399 1 100 . 1 1 13 13 ASN HA H 1 4.62 0.05 . 1 . . . . . . . . 5399 1 101 . 1 1 13 13 ASN HB2 H 1 2.81 0.02 . 2 . . . . . . . . 5399 1 102 . 1 1 13 13 ASN HB3 H 1 2.77 0.03 . 2 . . . . . . . . 5399 1 103 . 1 1 13 13 ASN HD21 H 1 7.584 0.05 . 1 . . . . . . . . 5399 1 104 . 1 1 13 13 ASN HD22 H 1 6.851 0.05 . 1 . . . . . . . . 5399 1 105 . 1 1 13 13 ASN H H 1 8.39 0.01 . 1 . . . . . . . . 5399 1 106 . 1 1 13 13 ASN N N 15 117.65 0.1 . 1 . . . . . . . . 5399 1 107 . 1 1 13 13 ASN ND2 N 15 112.821 0.05 . 1 . . . . . . . . 5399 1 108 . 1 1 14 14 MET CA C 13 55.75 0.07 . 1 . . . . . . . . 5399 1 109 . 1 1 14 14 MET CB C 13 33.2 0.06 . 1 . . . . . . . . 5399 1 110 . 1 1 14 14 MET CE C 13 17 0.05 . 1 . . . . . . . . 5399 1 111 . 1 1 14 14 MET CG C 13 32.02 0.05 . 1 . . . . . . . . 5399 1 112 . 1 1 14 14 MET C C 13 176.2 0.05 . 1 . . . . . . . . 5399 1 113 . 1 1 14 14 MET HA H 1 4.51 0.01 . 1 . . . . . . . . 5399 1 114 . 1 1 14 14 MET HB2 H 1 2.01 0.01 . 2 . . . . . . . . 5399 1 115 . 1 1 14 14 MET HB3 H 1 1.91 0.01 . 2 . . . . . . . . 5399 1 116 . 1 1 14 14 MET HE1 H 1 2.02 0.05 . 1 . . . . . . . . 5399 1 117 . 1 1 14 14 MET HE2 H 1 2.02 0.05 . 1 . . . . . . . . 5399 1 118 . 1 1 14 14 MET HE3 H 1 2.02 0.05 . 1 . . . . . . . . 5399 1 119 . 1 1 14 14 MET HG2 H 1 2.35 0.05 . 2 . . . . . . . . 5399 1 120 . 1 1 14 14 MET HG3 H 1 2.51 0.05 . 2 . . . . . . . . 5399 1 121 . 1 1 14 14 MET H H 1 8.3 0.02 . 1 . . . . . . . . 5399 1 122 . 1 1 14 14 MET N N 15 120.79 0.12 . 1 . . . . . . . . 5399 1 123 . 1 1 15 15 THR CA C 13 61.91 0.03 . 1 . . . . . . . . 5399 1 124 . 1 1 15 15 THR CB C 13 69.92 0.01 . 1 . . . . . . . . 5399 1 125 . 1 1 15 15 THR CG2 C 13 21.59 0.12 . 1 . . . . . . . . 5399 1 126 . 1 1 15 15 THR C C 13 174.69 0.05 . 1 . . . . . . . . 5399 1 127 . 1 1 15 15 THR HA H 1 4.43 0.01 . 1 . . . . . . . . 5399 1 128 . 1 1 15 15 THR HB H 1 4.24 0.01 . 1 . . . . . . . . 5399 1 129 . 1 1 15 15 THR HG21 H 1 1.18 0.01 . 1 . . . . . . . . 5399 1 130 . 1 1 15 15 THR HG22 H 1 1.18 0.01 . 1 . . . . . . . . 5399 1 131 . 1 1 15 15 THR HG23 H 1 1.18 0.01 . 1 . . . . . . . . 5399 1 132 . 1 1 15 15 THR H H 1 8.2 0.01 . 1 . . . . . . . . 5399 1 133 . 1 1 15 15 THR N N 15 114.9 0.13 . 1 . . . . . . . . 5399 1 134 . 1 1 16 16 THR CA C 13 61.59 0.09 . 1 . . . . . . . . 5399 1 135 . 1 1 16 16 THR CB C 13 69.9 0.05 . 1 . . . . . . . . 5399 1 136 . 1 1 16 16 THR CG2 C 13 21.49 0.15 . 1 . . . . . . . . 5399 1 137 . 1 1 16 16 THR C C 13 173.48 0.02 . 1 . . . . . . . . 5399 1 138 . 1 1 16 16 THR HA H 1 4.38 0.05 . 1 . . . . . . . . 5399 1 139 . 1 1 16 16 THR HB H 1 4.24 0.01 . 1 . . . . . . . . 5399 1 140 . 1 1 16 16 THR HG21 H 1 1.18 0.01 . 1 . . . . . . . . 5399 1 141 . 1 1 16 16 THR HG22 H 1 1.18 0.01 . 1 . . . . . . . . 5399 1 142 . 1 1 16 16 THR HG23 H 1 1.18 0.01 . 1 . . . . . . . . 5399 1 143 . 1 1 16 16 THR H H 1 8.15 0.01 . 1 . . . . . . . . 5399 1 144 . 1 1 16 16 THR N N 15 115.73 0.14 . 1 . . . . . . . . 5399 1 145 . 1 1 17 17 ASN CA C 13 54.23 0.52 . 1 . . . . . . . . 5399 1 146 . 1 1 17 17 ASN CB C 13 39.4 0.75 . 1 . . . . . . . . 5399 1 147 . 1 1 17 17 ASN C C 13 175.25 0.03 . 1 . . . . . . . . 5399 1 148 . 1 1 17 17 ASN HA H 1 4.46 0.01 . 1 . . . . . . . . 5399 1 149 . 1 1 17 17 ASN HB3 H 1 2.73 0.02 . 1 . . . . . . . . 5399 1 150 . 1 1 17 17 ASN HD21 H 1 7.45 0.05 . 1 . . . . . . . . 5399 1 151 . 1 1 17 17 ASN HD22 H 1 6.75 0.05 . 1 . . . . . . . . 5399 1 152 . 1 1 17 17 ASN H H 1 8.06 0.01 . 1 . . . . . . . . 5399 1 153 . 1 1 17 17 ASN N N 15 126.33 0.09 . 1 . . . . . . . . 5399 1 154 . 1 1 17 17 ASN ND2 N 15 112.52 0.05 . 1 . . . . . . . . 5399 1 155 . 1 1 18 18 GLU CA C 13 57.1 0.08 . 1 . . . . . . . . 5399 1 156 . 1 1 18 18 GLU CB C 13 30.19 0.01 . 1 . . . . . . . . 5399 1 157 . 1 1 18 18 GLU CG C 13 36.33 0.05 . 1 . . . . . . . . 5399 1 158 . 1 1 18 18 GLU C C 13 176.3 0.05 . 1 . . . . . . . . 5399 1 159 . 1 1 18 18 GLU HA H 1 4.2 0.01 . 1 . . . . . . . . 5399 1 160 . 1 1 18 18 GLU HB2 H 1 2.03 0.05 . 2 . . . . . . . . 5399 1 161 . 1 1 18 18 GLU HB3 H 1 1.92 0.05 . 2 . . . . . . . . 5399 1 162 . 1 1 18 18 GLU HG2 H 1 2.24 0.05 . 1 . . . . . . . . 5399 1 163 . 1 1 18 18 GLU HG3 H 1 2.24 0.05 . 1 . . . . . . . . 5399 1 164 . 1 1 18 18 GLU H H 1 8.39 0.01 . 1 . . . . . . . . 5399 1 165 . 1 1 18 18 GLU N N 15 120.46 0.13 . 1 . . . . . . . . 5399 1 166 . 1 1 19 19 ARG CA C 13 56.1 0.08 . 1 . . . . . . . . 5399 1 167 . 1 1 19 19 ARG CB C 13 30.5 0.05 . 1 . . . . . . . . 5399 1 168 . 1 1 19 19 ARG CD C 13 43.37 0.05 . 1 . . . . . . . . 5399 1 169 . 1 1 19 19 ARG CG C 13 27.21 0.05 . 1 . . . . . . . . 5399 1 170 . 1 1 19 19 ARG C C 13 175.77 0.05 . 1 . . . . . . . . 5399 1 171 . 1 1 19 19 ARG HA H 1 4.26 0.05 . 1 . . . . . . . . 5399 1 172 . 1 1 19 19 ARG HB2 H 1 1.72 0.05 . 2 . . . . . . . . 5399 1 173 . 1 1 19 19 ARG HB3 H 1 1.78 0.05 . 2 . . . . . . . . 5399 1 174 . 1 1 19 19 ARG HD2 H 1 2.94 0.02 . 1 . . . . . . . . 5399 1 175 . 1 1 19 19 ARG HD3 H 1 2.94 0.02 . 1 . . . . . . . . 5399 1 176 . 1 1 19 19 ARG HG2 H 1 1.33 0.05 . 1 . . . . . . . . 5399 1 177 . 1 1 19 19 ARG HG3 H 1 1.33 0.05 . 1 . . . . . . . . 5399 1 178 . 1 1 19 19 ARG H H 1 8.25 0.01 . 1 . . . . . . . . 5399 1 179 . 1 1 19 19 ARG N N 15 121.68 0.09 . 1 . . . . . . . . 5399 1 180 . 1 1 20 20 ARG CA C 13 56.01 0.01 . 1 . . . . . . . . 5399 1 181 . 1 1 20 20 ARG CB C 13 31.09 0.04 . 1 . . . . . . . . 5399 1 182 . 1 1 20 20 ARG CD C 13 43.38 0.03 . 1 . . . . . . . . 5399 1 183 . 1 1 20 20 ARG CG C 13 27.12 0.05 . 1 . . . . . . . . 5399 1 184 . 1 1 20 20 ARG C C 13 175.61 0.05 . 1 . . . . . . . . 5399 1 185 . 1 1 20 20 ARG HA H 1 4.31 0.02 . 1 . . . . . . . . 5399 1 186 . 1 1 20 20 ARG HB2 H 1 1.74 0.01 . 1 . . . . . . . . 5399 1 187 . 1 1 20 20 ARG HB3 H 1 1.74 0.01 . 1 . . . . . . . . 5399 1 188 . 1 1 20 20 ARG HD2 H 1 3.14 0.02 . 1 . . . . . . . . 5399 1 189 . 1 1 20 20 ARG HD3 H 1 3.14 0.02 . 1 . . . . . . . . 5399 1 190 . 1 1 20 20 ARG HG2 H 1 1.57 0.05 . 1 . . . . . . . . 5399 1 191 . 1 1 20 20 ARG HG3 H 1 1.57 0.05 . 1 . . . . . . . . 5399 1 192 . 1 1 20 20 ARG H H 1 8.19 0.02 . 1 . . . . . . . . 5399 1 193 . 1 1 20 20 ARG N N 15 122.09 0.21 . 1 . . . . . . . . 5399 1 194 . 1 1 21 21 VAL CA C 13 61.57 0.07 . 1 . . . . . . . . 5399 1 195 . 1 1 21 21 VAL CB C 13 32.72 0.04 . 1 . . . . . . . . 5399 1 196 . 1 1 21 21 VAL CG1 C 13 20.93 0.03 . 1 . . . . . . . . 5399 1 197 . 1 1 21 21 VAL CG2 C 13 20.91 0.03 . 1 . . . . . . . . 5399 1 198 . 1 1 21 21 VAL C C 13 174.97 0.05 . 1 . . . . . . . . 5399 1 199 . 1 1 21 21 VAL HA H 1 4.03 0.01 . 1 . . . . . . . . 5399 1 200 . 1 1 21 21 VAL HB H 1 1.77 0.03 . 1 . . . . . . . . 5399 1 201 . 1 1 21 21 VAL HG11 H 1 0.7 0.01 . 1 . . . . . . . . 5399 1 202 . 1 1 21 21 VAL HG12 H 1 0.7 0.01 . 1 . . . . . . . . 5399 1 203 . 1 1 21 21 VAL HG13 H 1 0.7 0.01 . 1 . . . . . . . . 5399 1 204 . 1 1 21 21 VAL HG21 H 1 0.78 0.01 . 1 . . . . . . . . 5399 1 205 . 1 1 21 21 VAL HG22 H 1 0.78 0.01 . 1 . . . . . . . . 5399 1 206 . 1 1 21 21 VAL HG23 H 1 0.78 0.01 . 1 . . . . . . . . 5399 1 207 . 1 1 21 21 VAL H H 1 7.85 0.05 . 1 . . . . . . . . 5399 1 208 . 1 1 21 21 VAL N N 15 121.72 0.17 . 1 . . . . . . . . 5399 1 209 . 1 1 22 22 ILE CA C 13 60.83 0.04 . 1 . . . . . . . . 5399 1 210 . 1 1 22 22 ILE CB C 13 37.53 0.01 . 1 . . . . . . . . 5399 1 211 . 1 1 22 22 ILE CD1 C 13 12.38 0.04 . 1 . . . . . . . . 5399 1 212 . 1 1 22 22 ILE CG1 C 13 26.96 0.01 . 1 . . . . . . . . 5399 1 213 . 1 1 22 22 ILE CG2 C 13 17.45 0.08 . 1 . . . . . . . . 5399 1 214 . 1 1 22 22 ILE C C 13 175.18 0.05 . 1 . . . . . . . . 5399 1 215 . 1 1 22 22 ILE HA H 1 4.08 0.01 . 1 . . . . . . . . 5399 1 216 . 1 1 22 22 ILE HB H 1 1.78 0.01 . 1 . . . . . . . . 5399 1 217 . 1 1 22 22 ILE HD11 H 1 0.71 0.01 . 1 . . . . . . . . 5399 1 218 . 1 1 22 22 ILE HD12 H 1 0.71 0.01 . 1 . . . . . . . . 5399 1 219 . 1 1 22 22 ILE HD13 H 1 0.71 0.01 . 1 . . . . . . . . 5399 1 220 . 1 1 22 22 ILE HG12 H 1 1.04 0.01 . 2 . . . . . . . . 5399 1 221 . 1 1 22 22 ILE HG13 H 1 1.34 0.01 . 2 . . . . . . . . 5399 1 222 . 1 1 22 22 ILE HG21 H 1 0.75 0.02 . 1 . . . . . . . . 5399 1 223 . 1 1 22 22 ILE HG22 H 1 0.75 0.02 . 1 . . . . . . . . 5399 1 224 . 1 1 22 22 ILE HG23 H 1 0.75 0.02 . 1 . . . . . . . . 5399 1 225 . 1 1 22 22 ILE H H 1 8.32 0.01 . 1 . . . . . . . . 5399 1 226 . 1 1 22 22 ILE N N 15 126.78 0.1 . 1 . . . . . . . . 5399 1 227 . 1 1 23 23 VAL CA C 13 58.26 0.09 . 1 . . . . . . . . 5399 1 228 . 1 1 23 23 VAL CB C 13 32.71 0.06 . 1 . . . . . . . . 5399 1 229 . 1 1 23 23 VAL CG1 C 13 21.88 0.02 . 1 . . . . . . . . 5399 1 230 . 1 1 23 23 VAL CG2 C 13 18.93 0.03 . 1 . . . . . . . . 5399 1 231 . 1 1 23 23 VAL HA H 1 4.18 0.01 . 1 . . . . . . . . 5399 1 232 . 1 1 23 23 VAL HB H 1 1.37 0.01 . 1 . . . . . . . . 5399 1 233 . 1 1 23 23 VAL HG11 H 1 0.48 0.01 . 1 . . . . . . . . 5399 1 234 . 1 1 23 23 VAL HG12 H 1 0.48 0.01 . 1 . . . . . . . . 5399 1 235 . 1 1 23 23 VAL HG13 H 1 0.48 0.01 . 1 . . . . . . . . 5399 1 236 . 1 1 23 23 VAL HG21 H 1 0.57 0.01 . 1 . . . . . . . . 5399 1 237 . 1 1 23 23 VAL HG22 H 1 0.57 0.01 . 1 . . . . . . . . 5399 1 238 . 1 1 23 23 VAL HG23 H 1 0.57 0.01 . 1 . . . . . . . . 5399 1 239 . 1 1 23 23 VAL H H 1 7.61 0.03 . 1 . . . . . . . . 5399 1 240 . 1 1 23 23 VAL N N 15 119.89 0.16 . 1 . . . . . . . . 5399 1 241 . 1 1 24 24 PRO CA C 13 63.13 0.08 . 1 . . . . . . . . 5399 1 242 . 1 1 24 24 PRO CB C 13 32.24 0.09 . 1 . . . . . . . . 5399 1 243 . 1 1 24 24 PRO CD C 13 50.16 0.46 . 1 . . . . . . . . 5399 1 244 . 1 1 24 24 PRO CG C 13 27.33 0.09 . 1 . . . . . . . . 5399 1 245 . 1 1 24 24 PRO C C 13 176.45 0.05 . 1 . . . . . . . . 5399 1 246 . 1 1 24 24 PRO HA H 1 4.35 0.05 . 1 . . . . . . . . 5399 1 247 . 1 1 24 24 PRO HB2 H 1 1.87 0.05 . 2 . . . . . . . . 5399 1 248 . 1 1 24 24 PRO HB3 H 1 2.2 0.02 . 2 . . . . . . . . 5399 1 249 . 1 1 24 24 PRO HD2 H 1 3.61 0.01 . 2 . . . . . . . . 5399 1 250 . 1 1 24 24 PRO HD3 H 1 3.75 0.01 . 2 . . . . . . . . 5399 1 251 . 1 1 24 24 PRO HG2 H 1 1.95 0.01 . 1 . . . . . . . . 5399 1 252 . 1 1 24 24 PRO N N 15 133.99 0.01 . 1 . . . . . . . . 5399 1 253 . 1 1 25 25 ALA CA C 13 54.29 0.05 . 1 . . . . . . . . 5399 1 254 . 1 1 25 25 ALA CB C 13 18.96 0.06 . 1 . . . . . . . . 5399 1 255 . 1 1 25 25 ALA C C 13 176.7 0.05 . 1 . . . . . . . . 5399 1 256 . 1 1 25 25 ALA HA H 1 4.07 0.01 . 1 . . . . . . . . 5399 1 257 . 1 1 25 25 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5399 1 258 . 1 1 25 25 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5399 1 259 . 1 1 25 25 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5399 1 260 . 1 1 25 25 ALA H H 1 8.47 0.01 . 1 . . . . . . . . 5399 1 261 . 1 1 25 25 ALA N N 15 124.81 0.18 . 1 . . . . . . . . 5399 1 262 . 1 1 26 26 ASP CA C 13 49.53 0.05 . 1 . . . . . . . . 5399 1 263 . 1 1 26 26 ASP CB C 13 41.6 0.03 . 1 . . . . . . . . 5399 1 264 . 1 1 26 26 ASP HA H 1 4.76 0.02 . 1 . . . . . . . . 5399 1 265 . 1 1 26 26 ASP HB2 H 1 2.39 0.01 . 2 . . . . . . . . 5399 1 266 . 1 1 26 26 ASP HB3 H 1 2.8 0.01 . 2 . . . . . . . . 5399 1 267 . 1 1 26 26 ASP H H 1 7.22 0.02 . 1 . . . . . . . . 5399 1 268 . 1 1 26 26 ASP N N 15 115.07 0.09 . 1 . . . . . . . . 5399 1 269 . 1 1 27 27 PRO CA C 13 61.98 0.01 . 1 . . . . . . . . 5399 1 270 . 1 1 27 27 PRO CB C 13 30.48 0.05 . 1 . . . . . . . . 5399 1 271 . 1 1 27 27 PRO CD C 13 50.28 0.06 . 1 . . . . . . . . 5399 1 272 . 1 1 27 27 PRO CG C 13 27.32 0.05 . 1 . . . . . . . . 5399 1 273 . 1 1 27 27 PRO C C 13 177.25 0.05 . 1 . . . . . . . . 5399 1 274 . 1 1 27 27 PRO HA H 1 1.36 0.01 . 1 . . . . . . . . 5399 1 275 . 1 1 27 27 PRO HB2 H 1 0.43 0.01 . 2 . . . . . . . . 5399 1 276 . 1 1 27 27 PRO HB3 H 1 -0.19 0.01 . 2 . . . . . . . . 5399 1 277 . 1 1 27 27 PRO HD2 H 1 3.76 0.01 . 2 . . . . . . . . 5399 1 278 . 1 1 27 27 PRO HD3 H 1 3.41 0.01 . 2 . . . . . . . . 5399 1 279 . 1 1 27 27 PRO HG2 H 1 0.97 0.01 . 2 . . . . . . . . 5399 1 280 . 1 1 27 27 PRO HG3 H 1 1.19 0.01 . 2 . . . . . . . . 5399 1 281 . 1 1 27 27 PRO N N 15 134.79 0.01 . 1 . . . . . . . . 5399 1 282 . 1 1 28 28 THR CA C 13 64.81 0.2 . 1 . . . . . . . . 5399 1 283 . 1 1 28 28 THR CB C 13 68.88 0.24 . 1 . . . . . . . . 5399 1 284 . 1 1 28 28 THR CG2 C 13 22.32 0.11 . 1 . . . . . . . . 5399 1 285 . 1 1 28 28 THR C C 13 176.51 0.05 . 1 . . . . . . . . 5399 1 286 . 1 1 28 28 THR HA H 1 3.52 0.01 . 1 . . . . . . . . 5399 1 287 . 1 1 28 28 THR HB H 1 3.98 0.01 . 1 . . . . . . . . 5399 1 288 . 1 1 28 28 THR HG21 H 1 1.14 0.01 . 1 . . . . . . . . 5399 1 289 . 1 1 28 28 THR HG22 H 1 1.14 0.01 . 1 . . . . . . . . 5399 1 290 . 1 1 28 28 THR HG23 H 1 1.14 0.01 . 1 . . . . . . . . 5399 1 291 . 1 1 28 28 THR H H 1 7.85 0.05 . 1 . . . . . . . . 5399 1 292 . 1 1 28 28 THR N N 15 107.85 0.08 . 1 . . . . . . . . 5399 1 293 . 1 1 29 29 LEU CA C 13 54 0.06 . 1 . . . . . . . . 5399 1 294 . 1 1 29 29 LEU CB C 13 41.86 0.02 . 1 . . . . . . . . 5399 1 295 . 1 1 29 29 LEU CD1 C 13 25.67 0.04 . 1 . . . . . . . . 5399 1 296 . 1 1 29 29 LEU CD2 C 13 22.18 0.03 . 1 . . . . . . . . 5399 1 297 . 1 1 29 29 LEU CG C 13 26.68 0.11 . 1 . . . . . . . . 5399 1 298 . 1 1 29 29 LEU C C 13 178.34 0.05 . 1 . . . . . . . . 5399 1 299 . 1 1 29 29 LEU HA H 1 4.41 0.01 . 1 . . . . . . . . 5399 1 300 . 1 1 29 29 LEU HB2 H 1 1.76 0.02 . 1 . . . . . . . . 5399 1 301 . 1 1 29 29 LEU HB3 H 1 1.76 0.02 . 1 . . . . . . . . 5399 1 302 . 1 1 29 29 LEU HD11 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 303 . 1 1 29 29 LEU HD12 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 304 . 1 1 29 29 LEU HD13 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 305 . 1 1 29 29 LEU HD21 H 1 0.76 0.01 . 1 . . . . . . . . 5399 1 306 . 1 1 29 29 LEU HD22 H 1 0.76 0.01 . 1 . . . . . . . . 5399 1 307 . 1 1 29 29 LEU HD23 H 1 0.76 0.01 . 1 . . . . . . . . 5399 1 308 . 1 1 29 29 LEU HG H 1 1.44 0.01 . 1 . . . . . . . . 5399 1 309 . 1 1 29 29 LEU H H 1 7.71 0.01 . 1 . . . . . . . . 5399 1 310 . 1 1 29 29 LEU N N 15 120.01 0.06 . 1 . . . . . . . . 5399 1 311 . 1 1 30 30 TRP CA C 13 55.49 0.15 . 1 . . . . . . . . 5399 1 312 . 1 1 30 30 TRP CB C 13 30.65 0.04 . 1 . . . . . . . . 5399 1 313 . 1 1 30 30 TRP CD1 C 13 122.06 0.05 . 1 . . . . . . . . 5399 1 314 . 1 1 30 30 TRP CE3 C 13 119.64 0.05 . 1 . . . . . . . . 5399 1 315 . 1 1 30 30 TRP CH2 C 13 125.35 0.05 . 1 . . . . . . . . 5399 1 316 . 1 1 30 30 TRP C C 13 178.81 0.05 . 1 . . . . . . . . 5399 1 317 . 1 1 30 30 TRP CZ2 C 13 113.97 0.05 . 1 . . . . . . . . 5399 1 318 . 1 1 30 30 TRP CZ3 C 13 121.79 0.05 . 1 . . . . . . . . 5399 1 319 . 1 1 30 30 TRP HA H 1 5.55 0.01 . 1 . . . . . . . . 5399 1 320 . 1 1 30 30 TRP HB2 H 1 3.33 0.01 . 2 . . . . . . . . 5399 1 321 . 1 1 30 30 TRP HB3 H 1 3.56 0.02 . 2 . . . . . . . . 5399 1 322 . 1 1 30 30 TRP HD1 H 1 6.34 0.01 . 1 . . . . . . . . 5399 1 323 . 1 1 30 30 TRP HE1 H 1 10.24 0.05 . 1 . . . . . . . . 5399 1 324 . 1 1 30 30 TRP HE3 H 1 7.15 0.01 . 1 . . . . . . . . 5399 1 325 . 1 1 30 30 TRP HH2 H 1 5.75 0.05 . 1 . . . . . . . . 5399 1 326 . 1 1 30 30 TRP H H 1 7.5 0.01 . 1 . . . . . . . . 5399 1 327 . 1 1 30 30 TRP HZ2 H 1 7.02 0.05 . 1 . . . . . . . . 5399 1 328 . 1 1 30 30 TRP HZ3 H 1 6.06 0.05 . 1 . . . . . . . . 5399 1 329 . 1 1 30 30 TRP N N 15 120.02 0.08 . 1 . . . . . . . . 5399 1 330 . 1 1 30 30 TRP NE1 N 15 126.52 0.01 . 1 . . . . . . . . 5399 1 331 . 1 1 31 31 SER CA C 13 57 0.02 . 1 . . . . . . . . 5399 1 332 . 1 1 31 31 SER CB C 13 65.95 0.03 . 1 . . . . . . . . 5399 1 333 . 1 1 31 31 SER C C 13 176.13 0.05 . 1 . . . . . . . . 5399 1 334 . 1 1 31 31 SER HA H 1 5.06 0.02 . 1 . . . . . . . . 5399 1 335 . 1 1 31 31 SER HB2 H 1 4.08 0.01 . 2 . . . . . . . . 5399 1 336 . 1 1 31 31 SER HB3 H 1 4.56 0.07 . 2 . . . . . . . . 5399 1 337 . 1 1 31 31 SER H H 1 11.42 0.03 . 1 . . . . . . . . 5399 1 338 . 1 1 31 31 SER N N 15 127.61 0.07 . 1 . . . . . . . . 5399 1 339 . 1 1 32 32 THR CA C 13 65.33 0.11 . 1 . . . . . . . . 5399 1 340 . 1 1 32 32 THR CB C 13 68.35 0.68 . 1 . . . . . . . . 5399 1 341 . 1 1 32 32 THR CG2 C 13 22.1 0.03 . 1 . . . . . . . . 5399 1 342 . 1 1 32 32 THR C C 13 177.94 0.05 . 1 . . . . . . . . 5399 1 343 . 1 1 32 32 THR HA H 1 4.47 0.01 . 1 . . . . . . . . 5399 1 344 . 1 1 32 32 THR HB H 1 4.33 0.01 . 1 . . . . . . . . 5399 1 345 . 1 1 32 32 THR HG21 H 1 1.25 0.01 . 1 . . . . . . . . 5399 1 346 . 1 1 32 32 THR HG22 H 1 1.25 0.01 . 1 . . . . . . . . 5399 1 347 . 1 1 32 32 THR HG23 H 1 1.25 0.01 . 1 . . . . . . . . 5399 1 348 . 1 1 32 32 THR H H 1 9.15 0.05 . 1 . . . . . . . . 5399 1 349 . 1 1 32 32 THR N N 15 111.52 0.06 . 1 . . . . . . . . 5399 1 350 . 1 1 33 33 ASP CA C 13 57.43 0.09 . 1 . . . . . . . . 5399 1 351 . 1 1 33 33 ASP CB C 13 41.49 0.01 . 1 . . . . . . . . 5399 1 352 . 1 1 33 33 ASP C C 13 178.13 0.05 . 1 . . . . . . . . 5399 1 353 . 1 1 33 33 ASP HA H 1 4.52 0.01 . 1 . . . . . . . . 5399 1 354 . 1 1 33 33 ASP HB2 H 1 2.33 0.05 . 2 . . . . . . . . 5399 1 355 . 1 1 33 33 ASP HB3 H 1 2.37 0.01 . 2 . . . . . . . . 5399 1 356 . 1 1 33 33 ASP H H 1 7.73 0.05 . 1 . . . . . . . . 5399 1 357 . 1 1 33 33 ASP N N 15 122.67 0.09 . 1 . . . . . . . . 5399 1 358 . 1 1 34 34 HIS CA C 13 59.3 0.08 . 1 . . . . . . . . 5399 1 359 . 1 1 34 34 HIS CB C 13 30.69 0.08 . 1 . . . . . . . . 5399 1 360 . 1 1 34 34 HIS CD2 C 13 115.16 0.05 . 1 . . . . . . . . 5399 1 361 . 1 1 34 34 HIS CE1 C 13 138.96 0.05 . 1 . . . . . . . . 5399 1 362 . 1 1 34 34 HIS C C 13 177.48 0.05 . 1 . . . . . . . . 5399 1 363 . 1 1 34 34 HIS HA H 1 4.08 0.01 . 1 . . . . . . . . 5399 1 364 . 1 1 34 34 HIS HB2 H 1 2.16 0.01 . 2 . . . . . . . . 5399 1 365 . 1 1 34 34 HIS HB3 H 1 3.38 0.01 . 2 . . . . . . . . 5399 1 366 . 1 1 34 34 HIS HD2 H 1 6.9 0.01 . 1 . . . . . . . . 5399 1 367 . 1 1 34 34 HIS HE1 H 1 7.84 0.05 . 1 . . . . . . . . 5399 1 368 . 1 1 34 34 HIS H H 1 7.48 0.02 . 1 . . . . . . . . 5399 1 369 . 1 1 34 34 HIS N N 15 121.23 0.1 . 1 . . . . . . . . 5399 1 370 . 1 1 34 34 HIS ND1 N 15 254.56 0.05 . 1 . . . . . . . . 5399 1 371 . 1 1 34 34 HIS NE2 N 15 166.32 0.03 . 1 . . . . . . . . 5399 1 372 . 1 1 35 35 VAL CA C 13 67.51 0.12 . 1 . . . . . . . . 5399 1 373 . 1 1 35 35 VAL CB C 13 32.32 0.11 . 1 . . . . . . . . 5399 1 374 . 1 1 35 35 VAL CG1 C 13 21.38 0.04 . 1 . . . . . . . . 5399 1 375 . 1 1 35 35 VAL CG2 C 13 24.13 0.03 . 1 . . . . . . . . 5399 1 376 . 1 1 35 35 VAL C C 13 177.25 0.05 . 1 . . . . . . . . 5399 1 377 . 1 1 35 35 VAL HA H 1 3.8 0.02 . 1 . . . . . . . . 5399 1 378 . 1 1 35 35 VAL HB H 1 2.57 0.01 . 1 . . . . . . . . 5399 1 379 . 1 1 35 35 VAL HG11 H 1 1.27 0.01 . 1 . . . . . . . . 5399 1 380 . 1 1 35 35 VAL HG12 H 1 1.27 0.01 . 1 . . . . . . . . 5399 1 381 . 1 1 35 35 VAL HG13 H 1 1.27 0.01 . 1 . . . . . . . . 5399 1 382 . 1 1 35 35 VAL HG21 H 1 1.41 0.01 . 1 . . . . . . . . 5399 1 383 . 1 1 35 35 VAL HG22 H 1 1.41 0.01 . 1 . . . . . . . . 5399 1 384 . 1 1 35 35 VAL HG23 H 1 1.41 0.01 . 1 . . . . . . . . 5399 1 385 . 1 1 35 35 VAL H H 1 8.07 0.01 . 1 . . . . . . . . 5399 1 386 . 1 1 35 35 VAL N N 15 118.31 0.08 . 1 . . . . . . . . 5399 1 387 . 1 1 36 36 ARG CA C 13 60.36 0.06 . 1 . . . . . . . . 5399 1 388 . 1 1 36 36 ARG CB C 13 29.05 0.05 . 1 . . . . . . . . 5399 1 389 . 1 1 36 36 ARG CD C 13 43.17 0.11 . 1 . . . . . . . . 5399 1 390 . 1 1 36 36 ARG CG C 13 27.09 0.08 . 1 . . . . . . . . 5399 1 391 . 1 1 36 36 ARG C C 13 177.8 0.05 . 1 . . . . . . . . 5399 1 392 . 1 1 36 36 ARG HA H 1 3.86 0.01 . 1 . . . . . . . . 5399 1 393 . 1 1 36 36 ARG HB2 H 1 1.97 0.01 . 2 . . . . . . . . 5399 1 394 . 1 1 36 36 ARG HB3 H 1 2.12 0.01 . 2 . . . . . . . . 5399 1 395 . 1 1 36 36 ARG HD2 H 1 3.16 0.01 . 2 . . . . . . . . 5399 1 396 . 1 1 36 36 ARG HD3 H 1 3.23 0.01 . 2 . . . . . . . . 5399 1 397 . 1 1 36 36 ARG HG2 H 1 1.51 0.01 . 2 . . . . . . . . 5399 1 398 . 1 1 36 36 ARG HG3 H 1 1.63 0.01 . 2 . . . . . . . . 5399 1 399 . 1 1 36 36 ARG HH11 H 1 7.32 0.01 . 1 . . . . . . . . 5399 1 400 . 1 1 36 36 ARG HH12 H 1 7.32 0.01 . 1 . . . . . . . . 5399 1 401 . 1 1 36 36 ARG HH21 H 1 7.32 0.01 . 1 . . . . . . . . 5399 1 402 . 1 1 36 36 ARG HH22 H 1 7.32 0.01 . 1 . . . . . . . . 5399 1 403 . 1 1 36 36 ARG H H 1 7.58 0.05 . 1 . . . . . . . . 5399 1 404 . 1 1 36 36 ARG N N 15 118.99 0.09 . 1 . . . . . . . . 5399 1 405 . 1 1 36 36 ARG NH1 N 15 83.78 0.08 . 1 . . . . . . . . 5399 1 406 . 1 1 36 36 ARG NH2 N 15 83.78 0.08 . 1 . . . . . . . . 5399 1 407 . 1 1 37 37 GLN CA C 13 59.46 0.06 . 1 . . . . . . . . 5399 1 408 . 1 1 37 37 GLN CB C 13 29.3 0.08 . 1 . . . . . . . . 5399 1 409 . 1 1 37 37 GLN CG C 13 34.91 0.03 . 1 . . . . . . . . 5399 1 410 . 1 1 37 37 GLN C C 13 179.31 0.05 . 1 . . . . . . . . 5399 1 411 . 1 1 37 37 GLN HA H 1 3.92 0.01 . 1 . . . . . . . . 5399 1 412 . 1 1 37 37 GLN HB2 H 1 1.94 0.01 . 2 . . . . . . . . 5399 1 413 . 1 1 37 37 GLN HB3 H 1 2.03 0.01 . 2 . . . . . . . . 5399 1 414 . 1 1 37 37 GLN HE21 H 1 6.99 0.01 . 1 . . . . . . . . 5399 1 415 . 1 1 37 37 GLN HE22 H 1 6.71 0.01 . 1 . . . . . . . . 5399 1 416 . 1 1 37 37 GLN HG2 H 1 2.51 0.01 . 2 . . . . . . . . 5399 1 417 . 1 1 37 37 GLN HG3 H 1 2.25 0.01 . 2 . . . . . . . . 5399 1 418 . 1 1 37 37 GLN H H 1 8.09 0.01 . 1 . . . . . . . . 5399 1 419 . 1 1 37 37 GLN N N 15 116.96 0.09 . 1 . . . . . . . . 5399 1 420 . 1 1 37 37 GLN NE2 N 15 110.12 0.05 . 1 . . . . . . . . 5399 1 421 . 1 1 38 38 TRP CA C 13 62 0.09 . 1 . . . . . . . . 5399 1 422 . 1 1 38 38 TRP CB C 13 27.98 0.11 . 1 . . . . . . . . 5399 1 423 . 1 1 38 38 TRP CD1 C 13 126.68 0.05 . 1 . . . . . . . . 5399 1 424 . 1 1 38 38 TRP CE3 C 13 120.4 0.05 . 1 . . . . . . . . 5399 1 425 . 1 1 38 38 TRP CH2 C 13 123.39 0.05 . 1 . . . . . . . . 5399 1 426 . 1 1 38 38 TRP C C 13 177.04 0.05 . 1 . . . . . . . . 5399 1 427 . 1 1 38 38 TRP CZ2 C 13 114.13 0.05 . 1 . . . . . . . . 5399 1 428 . 1 1 38 38 TRP CZ3 C 13 121.38 0.05 . 1 . . . . . . . . 5399 1 429 . 1 1 38 38 TRP HA H 1 4.25 0.03 . 1 . . . . . . . . 5399 1 430 . 1 1 38 38 TRP HB2 H 1 2.53 0.02 . 2 . . . . . . . . 5399 1 431 . 1 1 38 38 TRP HB3 H 1 3.35 0.03 . 2 . . . . . . . . 5399 1 432 . 1 1 38 38 TRP HD1 H 1 7.12 0.05 . 1 . . . . . . . . 5399 1 433 . 1 1 38 38 TRP HE1 H 1 11.9 0.01 . 1 . . . . . . . . 5399 1 434 . 1 1 38 38 TRP HE3 H 1 7.8 0.05 . 1 . . . . . . . . 5399 1 435 . 1 1 38 38 TRP HH2 H 1 7.11 0.05 . 1 . . . . . . . . 5399 1 436 . 1 1 38 38 TRP H H 1 8.54 0.02 . 1 . . . . . . . . 5399 1 437 . 1 1 38 38 TRP HZ2 H 1 7.78 0.05 . 1 . . . . . . . . 5399 1 438 . 1 1 38 38 TRP HZ3 H 1 6.96 0.05 . 1 . . . . . . . . 5399 1 439 . 1 1 38 38 TRP N N 15 122.71 0.12 . 1 . . . . . . . . 5399 1 440 . 1 1 38 38 TRP NE1 N 15 133.49 0.02 . 1 . . . . . . . . 5399 1 441 . 1 1 39 39 LEU CA C 13 58.15 0.03 . 1 . . . . . . . . 5399 1 442 . 1 1 39 39 LEU CB C 13 42.81 0.04 . 1 . . . . . . . . 5399 1 443 . 1 1 39 39 LEU CD1 C 13 26.75 0.03 . 1 . . . . . . . . 5399 1 444 . 1 1 39 39 LEU CD2 C 13 24.11 0.04 . 1 . . . . . . . . 5399 1 445 . 1 1 39 39 LEU CG C 13 26.39 0.03 . 1 . . . . . . . . 5399 1 446 . 1 1 39 39 LEU C C 13 178.7 0.05 . 1 . . . . . . . . 5399 1 447 . 1 1 39 39 LEU HA H 1 3.24 0.02 . 1 . . . . . . . . 5399 1 448 . 1 1 39 39 LEU HB2 H 1 0.98 0.01 . 2 . . . . . . . . 5399 1 449 . 1 1 39 39 LEU HB3 H 1 1.87 0.01 . 2 . . . . . . . . 5399 1 450 . 1 1 39 39 LEU HD11 H 1 0.24 0.01 . 1 . . . . . . . . 5399 1 451 . 1 1 39 39 LEU HD12 H 1 0.24 0.01 . 1 . . . . . . . . 5399 1 452 . 1 1 39 39 LEU HD13 H 1 0.24 0.01 . 1 . . . . . . . . 5399 1 453 . 1 1 39 39 LEU HD21 H 1 0.16 0.01 . 1 . . . . . . . . 5399 1 454 . 1 1 39 39 LEU HD22 H 1 0.16 0.01 . 1 . . . . . . . . 5399 1 455 . 1 1 39 39 LEU HD23 H 1 0.16 0.01 . 1 . . . . . . . . 5399 1 456 . 1 1 39 39 LEU HG H 1 1.75 0.01 . 1 . . . . . . . . 5399 1 457 . 1 1 39 39 LEU H H 1 8.63 0.03 . 1 . . . . . . . . 5399 1 458 . 1 1 39 39 LEU N N 15 119.83 0.1 . 1 . . . . . . . . 5399 1 459 . 1 1 40 40 GLU CA C 13 59.98 0.07 . 1 . . . . . . . . 5399 1 460 . 1 1 40 40 GLU CB C 13 29.89 0.06 . 1 . . . . . . . . 5399 1 461 . 1 1 40 40 GLU CG C 13 37.71 0.04 . 1 . . . . . . . . 5399 1 462 . 1 1 40 40 GLU C C 13 179.75 0.05 . 1 . . . . . . . . 5399 1 463 . 1 1 40 40 GLU HA H 1 3.69 0.01 . 1 . . . . . . . . 5399 1 464 . 1 1 40 40 GLU HB2 H 1 1.91 0.01 . 2 . . . . . . . . 5399 1 465 . 1 1 40 40 GLU HB3 H 1 2.09 0.01 . 2 . . . . . . . . 5399 1 466 . 1 1 40 40 GLU HG2 H 1 2.56 0.01 . 2 . . . . . . . . 5399 1 467 . 1 1 40 40 GLU HG3 H 1 2.12 0.05 . 2 . . . . . . . . 5399 1 468 . 1 1 40 40 GLU H H 1 8.59 0.01 . 1 . . . . . . . . 5399 1 469 . 1 1 40 40 GLU N N 15 116.3 0.07 . 1 . . . . . . . . 5399 1 470 . 1 1 41 41 TRP CA C 13 61.52 0.07 . 1 . . . . . . . . 5399 1 471 . 1 1 41 41 TRP CB C 13 28.31 0.06 . 1 . . . . . . . . 5399 1 472 . 1 1 41 41 TRP CD1 C 13 126.91 0.05 . 1 . . . . . . . . 5399 1 473 . 1 1 41 41 TRP CE3 C 13 120.43 0.05 . 1 . . . . . . . . 5399 1 474 . 1 1 41 41 TRP CH2 C 13 124.41 0.05 . 1 . . . . . . . . 5399 1 475 . 1 1 41 41 TRP C C 13 177.19 0.05 . 1 . . . . . . . . 5399 1 476 . 1 1 41 41 TRP CZ2 C 13 114.12 0.05 . 1 . . . . . . . . 5399 1 477 . 1 1 41 41 TRP CZ3 C 13 121.32 0.05 . 1 . . . . . . . . 5399 1 478 . 1 1 41 41 TRP HA H 1 4.02 0.01 . 1 . . . . . . . . 5399 1 479 . 1 1 41 41 TRP HB2 H 1 3.21 0.03 . 2 . . . . . . . . 5399 1 480 . 1 1 41 41 TRP HB3 H 1 3.64 0.03 . 2 . . . . . . . . 5399 1 481 . 1 1 41 41 TRP HD1 H 1 7.18 0.05 . 1 . . . . . . . . 5399 1 482 . 1 1 41 41 TRP HE1 H 1 9.89 0.05 . 1 . . . . . . . . 5399 1 483 . 1 1 41 41 TRP HE3 H 1 7.26 0.05 . 1 . . . . . . . . 5399 1 484 . 1 1 41 41 TRP HH2 H 1 7.04 0.05 . 1 . . . . . . . . 5399 1 485 . 1 1 41 41 TRP H H 1 7.89 0.03 . 1 . . . . . . . . 5399 1 486 . 1 1 41 41 TRP HZ2 H 1 7.25 0.05 . 1 . . . . . . . . 5399 1 487 . 1 1 41 41 TRP HZ3 H 1 6.59 0.05 . 1 . . . . . . . . 5399 1 488 . 1 1 41 41 TRP N N 15 120.55 0.12 . 1 . . . . . . . . 5399 1 489 . 1 1 41 41 TRP NE1 N 15 129.33 0.05 . 1 . . . . . . . . 5399 1 490 . 1 1 42 42 ALA CA C 13 54.93 0.07 . 1 . . . . . . . . 5399 1 491 . 1 1 42 42 ALA CB C 13 17.37 0.11 . 1 . . . . . . . . 5399 1 492 . 1 1 42 42 ALA C C 13 179.7 0.05 . 1 . . . . . . . . 5399 1 493 . 1 1 42 42 ALA HA H 1 2.87 0.03 . 1 . . . . . . . . 5399 1 494 . 1 1 42 42 ALA HB1 H 1 0.77 0.03 . 1 . . . . . . . . 5399 1 495 . 1 1 42 42 ALA HB2 H 1 0.77 0.03 . 1 . . . . . . . . 5399 1 496 . 1 1 42 42 ALA HB3 H 1 0.77 0.03 . 1 . . . . . . . . 5399 1 497 . 1 1 42 42 ALA H H 1 9.07 0.02 . 1 . . . . . . . . 5399 1 498 . 1 1 42 42 ALA N N 15 123.82 0.09 . 1 . . . . . . . . 5399 1 499 . 1 1 43 43 VAL CA C 13 66.6 0.08 . 1 . . . . . . . . 5399 1 500 . 1 1 43 43 VAL CB C 13 31.6 0.05 . 1 . . . . . . . . 5399 1 501 . 1 1 43 43 VAL CG1 C 13 20.76 0.04 . 1 . . . . . . . . 5399 1 502 . 1 1 43 43 VAL CG2 C 13 22.09 0.03 . 1 . . . . . . . . 5399 1 503 . 1 1 43 43 VAL C C 13 178.77 0.05 . 1 . . . . . . . . 5399 1 504 . 1 1 43 43 VAL HA H 1 3.36 0.01 . 1 . . . . . . . . 5399 1 505 . 1 1 43 43 VAL HB H 1 2.11 0.01 . 1 . . . . . . . . 5399 1 506 . 1 1 43 43 VAL HG11 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 507 . 1 1 43 43 VAL HG12 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 508 . 1 1 43 43 VAL HG13 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 509 . 1 1 43 43 VAL HG21 H 1 0.98 0.05 . 1 . . . . . . . . 5399 1 510 . 1 1 43 43 VAL HG22 H 1 0.98 0.05 . 1 . . . . . . . . 5399 1 511 . 1 1 43 43 VAL HG23 H 1 0.98 0.05 . 1 . . . . . . . . 5399 1 512 . 1 1 43 43 VAL H H 1 8.5 0.01 . 1 . . . . . . . . 5399 1 513 . 1 1 43 43 VAL N N 15 115.53 0.15 . 1 . . . . . . . . 5399 1 514 . 1 1 44 44 LYS CA C 13 58.21 0.06 . 1 . . . . . . . . 5399 1 515 . 1 1 44 44 LYS CB C 13 32.51 0.18 . 1 . . . . . . . . 5399 1 516 . 1 1 44 44 LYS CD C 13 28.96 0.07 . 1 . . . . . . . . 5399 1 517 . 1 1 44 44 LYS CE C 13 42.11 0.05 . 1 . . . . . . . . 5399 1 518 . 1 1 44 44 LYS CG C 13 24.91 0.01 . 1 . . . . . . . . 5399 1 519 . 1 1 44 44 LYS C C 13 178.33 0.05 . 1 . . . . . . . . 5399 1 520 . 1 1 44 44 LYS HA H 1 3.97 0.01 . 1 . . . . . . . . 5399 1 521 . 1 1 44 44 LYS HB2 H 1 1.7 0.01 . 1 . . . . . . . . 5399 1 522 . 1 1 44 44 LYS HB3 H 1 1.7 0.01 . 1 . . . . . . . . 5399 1 523 . 1 1 44 44 LYS HD2 H 1 1.59 0.05 . 1 . . . . . . . . 5399 1 524 . 1 1 44 44 LYS HD3 H 1 1.59 0.05 . 1 . . . . . . . . 5399 1 525 . 1 1 44 44 LYS HE2 H 1 2.92 0.05 . 1 . . . . . . . . 5399 1 526 . 1 1 44 44 LYS HE3 H 1 2.92 0.05 . 1 . . . . . . . . 5399 1 527 . 1 1 44 44 LYS HG2 H 1 1.29 0.01 . 2 . . . . . . . . 5399 1 528 . 1 1 44 44 LYS HG3 H 1 1.39 0.01 . 2 . . . . . . . . 5399 1 529 . 1 1 44 44 LYS H H 1 6.78 0.01 . 1 . . . . . . . . 5399 1 530 . 1 1 44 44 LYS N N 15 118.69 0.07 . 1 . . . . . . . . 5399 1 531 . 1 1 45 45 GLU CA C 13 58.35 0.05 . 1 . . . . . . . . 5399 1 532 . 1 1 45 45 GLU CB C 13 28.6 0.04 . 1 . . . . . . . . 5399 1 533 . 1 1 45 45 GLU CG C 13 33.68 0.04 . 1 . . . . . . . . 5399 1 534 . 1 1 45 45 GLU C C 13 178.18 0.05 . 1 . . . . . . . . 5399 1 535 . 1 1 45 45 GLU HA H 1 3.47 0.01 . 1 . . . . . . . . 5399 1 536 . 1 1 45 45 GLU HB2 H 1 0.15 0.06 . 2 . . . . . . . . 5399 1 537 . 1 1 45 45 GLU HB3 H 1 0.37 0.01 . 2 . . . . . . . . 5399 1 538 . 1 1 45 45 GLU HG2 H 1 0.87 0.01 . 2 . . . . . . . . 5399 1 539 . 1 1 45 45 GLU HG3 H 1 1.34 0.01 . 2 . . . . . . . . 5399 1 540 . 1 1 45 45 GLU H H 1 8.29 0.01 . 1 . . . . . . . . 5399 1 541 . 1 1 45 45 GLU N N 15 121.73 0.12 . 1 . . . . . . . . 5399 1 542 . 1 1 46 46 TYR CA C 13 57.06 0.09 . 1 . . . . . . . . 5399 1 543 . 1 1 46 46 TYR CB C 13 37.96 0.03 . 1 . . . . . . . . 5399 1 544 . 1 1 46 46 TYR CD1 C 13 132.38 0.05 . 1 . . . . . . . . 5399 1 545 . 1 1 46 46 TYR CD2 C 13 132.38 0.05 . 1 . . . . . . . . 5399 1 546 . 1 1 46 46 TYR CE1 C 13 117.95 0.05 . 1 . . . . . . . . 5399 1 547 . 1 1 46 46 TYR CE2 C 13 117.95 0.05 . 1 . . . . . . . . 5399 1 548 . 1 1 46 46 TYR C C 13 176.03 0.04 . 1 . . . . . . . . 5399 1 549 . 1 1 46 46 TYR HA H 1 4.49 0.01 . 1 . . . . . . . . 5399 1 550 . 1 1 46 46 TYR HB2 H 1 2.42 0.01 . 2 . . . . . . . . 5399 1 551 . 1 1 46 46 TYR HB3 H 1 3.19 0.01 . 2 . . . . . . . . 5399 1 552 . 1 1 46 46 TYR HD1 H 1 6.86 0.01 . 1 . . . . . . . . 5399 1 553 . 1 1 46 46 TYR HD2 H 1 6.86 0.01 . 1 . . . . . . . . 5399 1 554 . 1 1 46 46 TYR HE1 H 1 6.51 0.01 . 1 . . . . . . . . 5399 1 555 . 1 1 46 46 TYR HE2 H 1 6.51 0.01 . 1 . . . . . . . . 5399 1 556 . 1 1 46 46 TYR H H 1 7.83 0.01 . 1 . . . . . . . . 5399 1 557 . 1 1 46 46 TYR N N 15 112.11 0.08 . 1 . . . . . . . . 5399 1 558 . 1 1 47 47 GLY CA C 13 47.65 0.01 . 1 . . . . . . . . 5399 1 559 . 1 1 47 47 GLY C C 13 174.72 0.05 . 1 . . . . . . . . 5399 1 560 . 1 1 47 47 GLY HA2 H 1 3.81 0.01 . 2 . . . . . . . . 5399 1 561 . 1 1 47 47 GLY HA3 H 1 3.77 0.02 . 2 . . . . . . . . 5399 1 562 . 1 1 47 47 GLY H H 1 7.19 0.01 . 1 . . . . . . . . 5399 1 563 . 1 1 47 47 GLY N N 15 110.47 0.12 . 1 . . . . . . . . 5399 1 564 . 1 1 48 48 LEU CA C 13 51.97 0.04 . 1 . . . . . . . . 5399 1 565 . 1 1 48 48 LEU CB C 13 41.34 0.11 . 1 . . . . . . . . 5399 1 566 . 1 1 48 48 LEU CD1 C 13 25.42 0.05 . 1 . . . . . . . . 5399 1 567 . 1 1 48 48 LEU CD2 C 13 22.56 0.02 . 1 . . . . . . . . 5399 1 568 . 1 1 48 48 LEU CG C 13 26.54 0.19 . 1 . . . . . . . . 5399 1 569 . 1 1 48 48 LEU HA H 1 4.68 0.01 . 1 . . . . . . . . 5399 1 570 . 1 1 48 48 LEU HB2 H 1 1.32 0.01 . 2 . . . . . . . . 5399 1 571 . 1 1 48 48 LEU HB3 H 1 1.74 0.02 . 2 . . . . . . . . 5399 1 572 . 1 1 48 48 LEU HD11 H 1 0.61 0.01 . 1 . . . . . . . . 5399 1 573 . 1 1 48 48 LEU HD12 H 1 0.61 0.01 . 1 . . . . . . . . 5399 1 574 . 1 1 48 48 LEU HD13 H 1 0.61 0.01 . 1 . . . . . . . . 5399 1 575 . 1 1 48 48 LEU HD21 H 1 0.83 0.01 . 1 . . . . . . . . 5399 1 576 . 1 1 48 48 LEU HD22 H 1 0.83 0.01 . 1 . . . . . . . . 5399 1 577 . 1 1 48 48 LEU HD23 H 1 0.83 0.01 . 1 . . . . . . . . 5399 1 578 . 1 1 48 48 LEU HG H 1 1.55 0.01 . 1 . . . . . . . . 5399 1 579 . 1 1 48 48 LEU H H 1 7.86 0.02 . 1 . . . . . . . . 5399 1 580 . 1 1 48 48 LEU N N 15 118.82 0.08 . 1 . . . . . . . . 5399 1 581 . 1 1 49 49 PRO CA C 13 63.47 0.07 . 1 . . . . . . . . 5399 1 582 . 1 1 49 49 PRO CB C 13 32.25 0.08 . 1 . . . . . . . . 5399 1 583 . 1 1 49 49 PRO CD C 13 50.51 0.03 . 1 . . . . . . . . 5399 1 584 . 1 1 49 49 PRO CG C 13 26.8 0.03 . 1 . . . . . . . . 5399 1 585 . 1 1 49 49 PRO C C 13 176.64 0.05 . 1 . . . . . . . . 5399 1 586 . 1 1 49 49 PRO HA H 1 4.48 0.01 . 1 . . . . . . . . 5399 1 587 . 1 1 49 49 PRO HB2 H 1 2.16 0.01 . 2 . . . . . . . . 5399 1 588 . 1 1 49 49 PRO HB3 H 1 1.93 0.05 . 2 . . . . . . . . 5399 1 589 . 1 1 49 49 PRO HD2 H 1 3.88 0.01 . 2 . . . . . . . . 5399 1 590 . 1 1 49 49 PRO HD3 H 1 4 0.01 . 2 . . . . . . . . 5399 1 591 . 1 1 49 49 PRO HG2 H 1 1.99 0.01 . 1 . . . . . . . . 5399 1 592 . 1 1 49 49 PRO HG3 H 1 1.99 0.01 . 1 . . . . . . . . 5399 1 593 . 1 1 49 49 PRO N N 15 136.25 0.03 . 1 . . . . . . . . 5399 1 594 . 1 1 50 50 ASP CA C 13 54.5 0.04 . 1 . . . . . . . . 5399 1 595 . 1 1 50 50 ASP CB C 13 39.77 0.15 . 1 . . . . . . . . 5399 1 596 . 1 1 50 50 ASP C C 13 175.77 0.05 . 1 . . . . . . . . 5399 1 597 . 1 1 50 50 ASP HA H 1 4.42 0.01 . 1 . . . . . . . . 5399 1 598 . 1 1 50 50 ASP HB2 H 1 2.69 0.02 . 1 . . . . . . . . 5399 1 599 . 1 1 50 50 ASP HB3 H 1 2.69 0.02 . 1 . . . . . . . . 5399 1 600 . 1 1 50 50 ASP H H 1 8.31 0.05 . 1 . . . . . . . . 5399 1 601 . 1 1 50 50 ASP N N 15 116.3 0.11 . 1 . . . . . . . . 5399 1 602 . 1 1 51 51 VAL CA C 13 62.7 0.08 . 1 . . . . . . . . 5399 1 603 . 1 1 51 51 VAL CB C 13 32.01 0.01 . 1 . . . . . . . . 5399 1 604 . 1 1 51 51 VAL CG1 C 13 20.96 0.03 . 1 . . . . . . . . 5399 1 605 . 1 1 51 51 VAL CG2 C 13 22.74 0.05 . 1 . . . . . . . . 5399 1 606 . 1 1 51 51 VAL C C 13 174.99 0.05 . 1 . . . . . . . . 5399 1 607 . 1 1 51 51 VAL HA H 1 3.97 0.01 . 1 . . . . . . . . 5399 1 608 . 1 1 51 51 VAL HB H 1 1.96 0.05 . 1 . . . . . . . . 5399 1 609 . 1 1 51 51 VAL HG11 H 1 0.61 0.01 . 1 . . . . . . . . 5399 1 610 . 1 1 51 51 VAL HG12 H 1 0.61 0.01 . 1 . . . . . . . . 5399 1 611 . 1 1 51 51 VAL HG13 H 1 0.61 0.01 . 1 . . . . . . . . 5399 1 612 . 1 1 51 51 VAL HG21 H 1 0.77 0.01 . 1 . . . . . . . . 5399 1 613 . 1 1 51 51 VAL HG22 H 1 0.77 0.01 . 1 . . . . . . . . 5399 1 614 . 1 1 51 51 VAL HG23 H 1 0.77 0.01 . 1 . . . . . . . . 5399 1 615 . 1 1 51 51 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 5399 1 616 . 1 1 51 51 VAL N N 15 119.77 0.11 . 1 . . . . . . . . 5399 1 617 . 1 1 52 52 ASN CA C 13 51.44 0.05 . 1 . . . . . . . . 5399 1 618 . 1 1 52 52 ASN CB C 13 37.1 0.07 . 1 . . . . . . . . 5399 1 619 . 1 1 52 52 ASN C C 13 176.26 0.05 . 1 . . . . . . . . 5399 1 620 . 1 1 52 52 ASN HA H 1 4.87 0.01 . 1 . . . . . . . . 5399 1 621 . 1 1 52 52 ASN HB2 H 1 3.21 0.01 . 2 . . . . . . . . 5399 1 622 . 1 1 52 52 ASN HB3 H 1 2.81 0.01 . 2 . . . . . . . . 5399 1 623 . 1 1 52 52 ASN HD21 H 1 7.68 0.05 . 1 . . . . . . . . 5399 1 624 . 1 1 52 52 ASN HD22 H 1 6.94 0.01 . 1 . . . . . . . . 5399 1 625 . 1 1 52 52 ASN H H 1 8.93 0.01 . 1 . . . . . . . . 5399 1 626 . 1 1 52 52 ASN N N 15 126.74 0.12 . 1 . . . . . . . . 5399 1 627 . 1 1 52 52 ASN ND2 N 15 109.51 0.05 . 1 . . . . . . . . 5399 1 628 . 1 1 53 53 ILE CA C 13 64.54 0.08 . 1 . . . . . . . . 5399 1 629 . 1 1 53 53 ILE CB C 13 37.96 0.08 . 1 . . . . . . . . 5399 1 630 . 1 1 53 53 ILE CD1 C 13 13.34 0.04 . 1 . . . . . . . . 5399 1 631 . 1 1 53 53 ILE CG1 C 13 28.8 0.03 . 1 . . . . . . . . 5399 1 632 . 1 1 53 53 ILE CG2 C 13 18.12 0.03 . 1 . . . . . . . . 5399 1 633 . 1 1 53 53 ILE C C 13 178.33 0.05 . 1 . . . . . . . . 5399 1 634 . 1 1 53 53 ILE HA H 1 3.69 0.01 . 1 . . . . . . . . 5399 1 635 . 1 1 53 53 ILE HB H 1 1.93 0.01 . 1 . . . . . . . . 5399 1 636 . 1 1 53 53 ILE HD11 H 1 0.8 0.01 . 1 . . . . . . . . 5399 1 637 . 1 1 53 53 ILE HD12 H 1 0.8 0.01 . 1 . . . . . . . . 5399 1 638 . 1 1 53 53 ILE HD13 H 1 0.8 0.01 . 1 . . . . . . . . 5399 1 639 . 1 1 53 53 ILE HG12 H 1 1.12 0.01 . 2 . . . . . . . . 5399 1 640 . 1 1 53 53 ILE HG13 H 1 1.62 0.01 . 2 . . . . . . . . 5399 1 641 . 1 1 53 53 ILE HG21 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 642 . 1 1 53 53 ILE HG22 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 643 . 1 1 53 53 ILE HG23 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 644 . 1 1 53 53 ILE H H 1 8.43 0.05 . 1 . . . . . . . . 5399 1 645 . 1 1 53 53 ILE N N 15 124.33 0.08 . 1 . . . . . . . . 5399 1 646 . 1 1 54 54 LEU CA C 13 57.51 0.15 . 1 . . . . . . . . 5399 1 647 . 1 1 54 54 LEU CB C 13 41.14 0.05 . 1 . . . . . . . . 5399 1 648 . 1 1 54 54 LEU CD1 C 13 24.73 0.05 . 1 . . . . . . . . 5399 1 649 . 1 1 54 54 LEU CD2 C 13 23.39 0.07 . 1 . . . . . . . . 5399 1 650 . 1 1 54 54 LEU CG C 13 27.31 0.07 . 1 . . . . . . . . 5399 1 651 . 1 1 54 54 LEU C C 13 180.16 0.05 . 1 . . . . . . . . 5399 1 652 . 1 1 54 54 LEU HA H 1 4.13 0.01 . 1 . . . . . . . . 5399 1 653 . 1 1 54 54 LEU HB2 H 1 1.86 0.01 . 2 . . . . . . . . 5399 1 654 . 1 1 54 54 LEU HB3 H 1 1.6 0.01 . 2 . . . . . . . . 5399 1 655 . 1 1 54 54 LEU HD11 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 656 . 1 1 54 54 LEU HD12 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 657 . 1 1 54 54 LEU HD13 H 1 0.95 0.01 . 1 . . . . . . . . 5399 1 658 . 1 1 54 54 LEU HD21 H 1 0.9 0.03 . 1 . . . . . . . . 5399 1 659 . 1 1 54 54 LEU HD22 H 1 0.9 0.03 . 1 . . . . . . . . 5399 1 660 . 1 1 54 54 LEU HD23 H 1 0.9 0.03 . 1 . . . . . . . . 5399 1 661 . 1 1 54 54 LEU HG H 1 1.72 0.01 . 1 . . . . . . . . 5399 1 662 . 1 1 54 54 LEU H H 1 7.94 0.01 . 1 . . . . . . . . 5399 1 663 . 1 1 54 54 LEU N N 15 120.45 0.09 . 1 . . . . . . . . 5399 1 664 . 1 1 55 55 LEU CA C 13 56.46 0.01 . 1 . . . . . . . . 5399 1 665 . 1 1 55 55 LEU CB C 13 40.96 0.06 . 1 . . . . . . . . 5399 1 666 . 1 1 55 55 LEU CD1 C 13 26.39 0.05 . 1 . . . . . . . . 5399 1 667 . 1 1 55 55 LEU CD2 C 13 21.64 0.01 . 1 . . . . . . . . 5399 1 668 . 1 1 55 55 LEU CG C 13 25.1 2.41 . 1 . . . . . . . . 5399 1 669 . 1 1 55 55 LEU C C 13 177.68 0.05 . 1 . . . . . . . . 5399 1 670 . 1 1 55 55 LEU HA H 1 4.15 0.01 . 1 . . . . . . . . 5399 1 671 . 1 1 55 55 LEU HB2 H 1 1.43 0.01 . 2 . . . . . . . . 5399 1 672 . 1 1 55 55 LEU HB3 H 1 1.84 0.01 . 2 . . . . . . . . 5399 1 673 . 1 1 55 55 LEU HD11 H 1 1.15 0.01 . 1 . . . . . . . . 5399 1 674 . 1 1 55 55 LEU HD12 H 1 1.15 0.01 . 1 . . . . . . . . 5399 1 675 . 1 1 55 55 LEU HD13 H 1 1.15 0.01 . 1 . . . . . . . . 5399 1 676 . 1 1 55 55 LEU HD21 H 1 0.83 0.01 . 1 . . . . . . . . 5399 1 677 . 1 1 55 55 LEU HD22 H 1 0.83 0.01 . 1 . . . . . . . . 5399 1 678 . 1 1 55 55 LEU HD23 H 1 0.83 0.01 . 1 . . . . . . . . 5399 1 679 . 1 1 55 55 LEU HG H 1 1.5 0.32 . 1 . . . . . . . . 5399 1 680 . 1 1 55 55 LEU H H 1 7.65 0.01 . 1 . . . . . . . . 5399 1 681 . 1 1 55 55 LEU N N 15 116.77 0.1 . 1 . . . . . . . . 5399 1 682 . 1 1 56 56 PHE CA C 13 57.22 0.05 . 1 . . . . . . . . 5399 1 683 . 1 1 56 56 PHE CB C 13 39.21 0.03 . 1 . . . . . . . . 5399 1 684 . 1 1 56 56 PHE CD1 C 13 132.71 0.05 . 1 . . . . . . . . 5399 1 685 . 1 1 56 56 PHE CD2 C 13 132.71 0.05 . 1 . . . . . . . . 5399 1 686 . 1 1 56 56 PHE CE1 C 13 130.67 0.05 . 1 . . . . . . . . 5399 1 687 . 1 1 56 56 PHE CE2 C 13 130.67 0.05 . 1 . . . . . . . . 5399 1 688 . 1 1 56 56 PHE C C 13 176.67 0.05 . 1 . . . . . . . . 5399 1 689 . 1 1 56 56 PHE CZ C 13 128.87 0.05 . 1 . . . . . . . . 5399 1 690 . 1 1 56 56 PHE HA H 1 4.45 0.01 . 1 . . . . . . . . 5399 1 691 . 1 1 56 56 PHE HB2 H 1 2.91 0.01 . 2 . . . . . . . . 5399 1 692 . 1 1 56 56 PHE HB3 H 1 3.35 0.01 . 2 . . . . . . . . 5399 1 693 . 1 1 56 56 PHE HD1 H 1 7.15 0.05 . 1 . . . . . . . . 5399 1 694 . 1 1 56 56 PHE HD2 H 1 7.15 0.05 . 1 . . . . . . . . 5399 1 695 . 1 1 56 56 PHE HE1 H 1 6.97 0.05 . 1 . . . . . . . . 5399 1 696 . 1 1 56 56 PHE HE2 H 1 6.97 0.05 . 1 . . . . . . . . 5399 1 697 . 1 1 56 56 PHE H H 1 7.92 0.02 . 1 . . . . . . . . 5399 1 698 . 1 1 56 56 PHE HZ H 1 6.89 0.05 . 1 . . . . . . . . 5399 1 699 . 1 1 56 56 PHE N N 15 115.88 0.11 . 1 . . . . . . . . 5399 1 700 . 1 1 57 57 GLN CA C 13 58.87 0.04 . 1 . . . . . . . . 5399 1 701 . 1 1 57 57 GLN CB C 13 29.43 0.1 . 1 . . . . . . . . 5399 1 702 . 1 1 57 57 GLN CG C 13 33.57 0.03 . 1 . . . . . . . . 5399 1 703 . 1 1 57 57 GLN C C 13 174.99 0.05 . 1 . . . . . . . . 5399 1 704 . 1 1 57 57 GLN HA H 1 4.28 0.01 . 1 . . . . . . . . 5399 1 705 . 1 1 57 57 GLN HB2 H 1 2.07 0.01 . 2 . . . . . . . . 5399 1 706 . 1 1 57 57 GLN HB3 H 1 2.31 0.02 . 2 . . . . . . . . 5399 1 707 . 1 1 57 57 GLN HE21 H 1 7.48 0.05 . 1 . . . . . . . . 5399 1 708 . 1 1 57 57 GLN HE22 H 1 6.84 0.01 . 1 . . . . . . . . 5399 1 709 . 1 1 57 57 GLN HG2 H 1 2.32 0.05 . 2 . . . . . . . . 5399 1 710 . 1 1 57 57 GLN HG3 H 1 2.45 0.01 . 2 . . . . . . . . 5399 1 711 . 1 1 57 57 GLN H H 1 7.39 0.01 . 1 . . . . . . . . 5399 1 712 . 1 1 57 57 GLN N N 15 120.31 1.41 . 1 . . . . . . . . 5399 1 713 . 1 1 57 57 GLN NE2 N 15 110.64 0.05 . 1 . . . . . . . . 5399 1 714 . 1 1 58 58 ASN CA C 13 52.95 0.03 . 1 . . . . . . . . 5399 1 715 . 1 1 58 58 ASN CB C 13 38.79 0.04 . 1 . . . . . . . . 5399 1 716 . 1 1 58 58 ASN C C 13 174.14 0.25 . 1 . . . . . . . . 5399 1 717 . 1 1 58 58 ASN HA H 1 4.93 0.01 . 1 . . . . . . . . 5399 1 718 . 1 1 58 58 ASN HB2 H 1 2.63 0.01 . 2 . . . . . . . . 5399 1 719 . 1 1 58 58 ASN HB3 H 1 3.01 0.01 . 2 . . . . . . . . 5399 1 720 . 1 1 58 58 ASN HD21 H 1 7.57 0.01 . 1 . . . . . . . . 5399 1 721 . 1 1 58 58 ASN HD22 H 1 6.88 0.01 . 1 . . . . . . . . 5399 1 722 . 1 1 58 58 ASN H H 1 8.72 0.01 . 1 . . . . . . . . 5399 1 723 . 1 1 58 58 ASN N N 15 114.64 0.08 . 1 . . . . . . . . 5399 1 724 . 1 1 58 58 ASN ND2 N 15 112.96 0.04 . 1 . . . . . . . . 5399 1 725 . 1 1 59 59 ILE CA C 13 62.16 0.02 . 1 . . . . . . . . 5399 1 726 . 1 1 59 59 ILE CB C 13 38.52 0.03 . 1 . . . . . . . . 5399 1 727 . 1 1 59 59 ILE CD1 C 13 13.31 0.03 . 1 . . . . . . . . 5399 1 728 . 1 1 59 59 ILE CG1 C 13 27.51 0.05 . 1 . . . . . . . . 5399 1 729 . 1 1 59 59 ILE CG2 C 13 18.2 0.03 . 1 . . . . . . . . 5399 1 730 . 1 1 59 59 ILE C C 13 173.29 0.04 . 1 . . . . . . . . 5399 1 731 . 1 1 59 59 ILE HA H 1 4 0.01 . 1 . . . . . . . . 5399 1 732 . 1 1 59 59 ILE HB H 1 2.21 0.01 . 1 . . . . . . . . 5399 1 733 . 1 1 59 59 ILE HD11 H 1 0.68 0.01 . 1 . . . . . . . . 5399 1 734 . 1 1 59 59 ILE HD12 H 1 0.68 0.01 . 1 . . . . . . . . 5399 1 735 . 1 1 59 59 ILE HD13 H 1 0.68 0.01 . 1 . . . . . . . . 5399 1 736 . 1 1 59 59 ILE HG12 H 1 1.49 0.01 . 2 . . . . . . . . 5399 1 737 . 1 1 59 59 ILE HG13 H 1 0.99 0.01 . 2 . . . . . . . . 5399 1 738 . 1 1 59 59 ILE HG21 H 1 1.09 0.01 . 1 . . . . . . . . 5399 1 739 . 1 1 59 59 ILE HG22 H 1 1.09 0.01 . 1 . . . . . . . . 5399 1 740 . 1 1 59 59 ILE HG23 H 1 1.09 0.01 . 1 . . . . . . . . 5399 1 741 . 1 1 59 59 ILE H H 1 7.8 0.01 . 1 . . . . . . . . 5399 1 742 . 1 1 59 59 ILE N N 15 123.38 0.13 . 1 . . . . . . . . 5399 1 743 . 1 1 60 60 ASP CA C 13 51.33 0.02 . 1 . . . . . . . . 5399 1 744 . 1 1 60 60 ASP CB C 13 41.53 0.03 . 1 . . . . . . . . 5399 1 745 . 1 1 60 60 ASP C C 13 176.44 0.05 . 1 . . . . . . . . 5399 1 746 . 1 1 60 60 ASP HA H 1 4.58 0.01 . 1 . . . . . . . . 5399 1 747 . 1 1 60 60 ASP HB2 H 1 2.73 0.01 . 2 . . . . . . . . 5399 1 748 . 1 1 60 60 ASP HB3 H 1 3.38 0.01 . 2 . . . . . . . . 5399 1 749 . 1 1 60 60 ASP H H 1 7.6 0.02 . 1 . . . . . . . . 5399 1 750 . 1 1 60 60 ASP N N 15 123.89 0.1 . 1 . . . . . . . . 5399 1 751 . 1 1 61 61 GLY CA C 13 48.51 0.02 . 1 . . . . . . . . 5399 1 752 . 1 1 61 61 GLY C C 13 175.56 0.05 . 1 . . . . . . . . 5399 1 753 . 1 1 61 61 GLY HA2 H 1 3.6 0.01 . 2 . . . . . . . . 5399 1 754 . 1 1 61 61 GLY HA3 H 1 4.54 0.01 . 2 . . . . . . . . 5399 1 755 . 1 1 61 61 GLY H H 1 8.69 0.01 . 1 . . . . . . . . 5399 1 756 . 1 1 61 61 GLY N N 15 105.84 0.08 . 1 . . . . . . . . 5399 1 757 . 1 1 62 62 LYS CA C 13 59.73 0.07 . 1 . . . . . . . . 5399 1 758 . 1 1 62 62 LYS CB C 13 31.85 0.09 . 1 . . . . . . . . 5399 1 759 . 1 1 62 62 LYS CD C 13 29.27 0.05 . 1 . . . . . . . . 5399 1 760 . 1 1 62 62 LYS CE C 13 42.01 0.02 . 1 . . . . . . . . 5399 1 761 . 1 1 62 62 LYS CG C 13 24.8 0.07 . 1 . . . . . . . . 5399 1 762 . 1 1 62 62 LYS C C 13 179.18 0.05 . 1 . . . . . . . . 5399 1 763 . 1 1 62 62 LYS HA H 1 3.82 0.01 . 1 . . . . . . . . 5399 1 764 . 1 1 62 62 LYS HB2 H 1 1.85 0.01 . 2 . . . . . . . . 5399 1 765 . 1 1 62 62 LYS HB3 H 1 1.93 0.01 . 2 . . . . . . . . 5399 1 766 . 1 1 62 62 LYS HD2 H 1 1.7 0.01 . 1 . . . . . . . . 5399 1 767 . 1 1 62 62 LYS HD3 H 1 1.7 0.01 . 1 . . . . . . . . 5399 1 768 . 1 1 62 62 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . 5399 1 769 . 1 1 62 62 LYS HE3 H 1 3.02 0.01 . 1 . . . . . . . . 5399 1 770 . 1 1 62 62 LYS HG2 H 1 1.44 0.01 . 2 . . . . . . . . 5399 1 771 . 1 1 62 62 LYS HG3 H 1 1.56 0.01 . 2 . . . . . . . . 5399 1 772 . 1 1 62 62 LYS H H 1 7.81 0.05 . 1 . . . . . . . . 5399 1 773 . 1 1 62 62 LYS N N 15 121.35 0.09 . 1 . . . . . . . . 5399 1 774 . 1 1 63 63 GLU CA C 13 58.6 0.07 . 1 . . . . . . . . 5399 1 775 . 1 1 63 63 GLU CB C 13 29.67 0.03 . 1 . . . . . . . . 5399 1 776 . 1 1 63 63 GLU CG C 13 35.8 0.02 . 1 . . . . . . . . 5399 1 777 . 1 1 63 63 GLU C C 13 179.46 0.05 . 1 . . . . . . . . 5399 1 778 . 1 1 63 63 GLU HA H 1 4.04 0.01 . 1 . . . . . . . . 5399 1 779 . 1 1 63 63 GLU HB2 H 1 2.07 0.01 . 2 . . . . . . . . 5399 1 780 . 1 1 63 63 GLU HB3 H 1 2.14 0.01 . 2 . . . . . . . . 5399 1 781 . 1 1 63 63 GLU HG2 H 1 2.31 0.01 . 1 . . . . . . . . 5399 1 782 . 1 1 63 63 GLU HG3 H 1 2.31 0.01 . 1 . . . . . . . . 5399 1 783 . 1 1 63 63 GLU H H 1 7.83 0.01 . 1 . . . . . . . . 5399 1 784 . 1 1 63 63 GLU N N 15 119.07 0.08 . 1 . . . . . . . . 5399 1 785 . 1 1 64 64 LEU CA C 13 58.15 0.13 . 1 . . . . . . . . 5399 1 786 . 1 1 64 64 LEU CB C 13 43.68 0.04 . 1 . . . . . . . . 5399 1 787 . 1 1 64 64 LEU CD1 C 13 24.32 0.07 . 1 . . . . . . . . 5399 1 788 . 1 1 64 64 LEU CD2 C 13 27.87 0.12 . 1 . . . . . . . . 5399 1 789 . 1 1 64 64 LEU CG C 13 26.44 0.09 . 1 . . . . . . . . 5399 1 790 . 1 1 64 64 LEU C C 13 179.79 0.05 . 1 . . . . . . . . 5399 1 791 . 1 1 64 64 LEU HA H 1 4.14 0.01 . 1 . . . . . . . . 5399 1 792 . 1 1 64 64 LEU HB2 H 1 1.72 0.01 . 2 . . . . . . . . 5399 1 793 . 1 1 64 64 LEU HB3 H 1 1.99 0.01 . 2 . . . . . . . . 5399 1 794 . 1 1 64 64 LEU HD11 H 1 1.29 0.01 . 1 . . . . . . . . 5399 1 795 . 1 1 64 64 LEU HD12 H 1 1.29 0.01 . 1 . . . . . . . . 5399 1 796 . 1 1 64 64 LEU HD13 H 1 1.29 0.01 . 1 . . . . . . . . 5399 1 797 . 1 1 64 64 LEU HD21 H 1 0.98 0.05 . 1 . . . . . . . . 5399 1 798 . 1 1 64 64 LEU HD22 H 1 0.98 0.05 . 1 . . . . . . . . 5399 1 799 . 1 1 64 64 LEU HD23 H 1 0.98 0.05 . 1 . . . . . . . . 5399 1 800 . 1 1 64 64 LEU HG H 1 1.71 0.05 . 1 . . . . . . . . 5399 1 801 . 1 1 64 64 LEU H H 1 9.02 0.01 . 1 . . . . . . . . 5399 1 802 . 1 1 64 64 LEU N N 15 122.23 0.09 . 1 . . . . . . . . 5399 1 803 . 1 1 65 65 CYS CA C 13 63.24 0.09 . 1 . . . . . . . . 5399 1 804 . 1 1 65 65 CYS CB C 13 27.34 0.06 . 1 . . . . . . . . 5399 1 805 . 1 1 65 65 CYS C C 13 174.46 0.03 . 1 . . . . . . . . 5399 1 806 . 1 1 65 65 CYS HA H 1 4.01 0.01 . 1 . . . . . . . . 5399 1 807 . 1 1 65 65 CYS HB2 H 1 2.67 0.01 . 2 . . . . . . . . 5399 1 808 . 1 1 65 65 CYS HB3 H 1 2.77 0.05 . 2 . . . . . . . . 5399 1 809 . 1 1 65 65 CYS H H 1 7.96 0.01 . 1 . . . . . . . . 5399 1 810 . 1 1 65 65 CYS N N 15 111.17 0.09 . 1 . . . . . . . . 5399 1 811 . 1 1 66 66 LYS CA C 13 56.03 0.04 . 1 . . . . . . . . 5399 1 812 . 1 1 66 66 LYS CB C 13 33.58 0.05 . 1 . . . . . . . . 5399 1 813 . 1 1 66 66 LYS CD C 13 29.45 0.06 . 1 . . . . . . . . 5399 1 814 . 1 1 66 66 LYS CE C 13 42.02 0.01 . 1 . . . . . . . . 5399 1 815 . 1 1 66 66 LYS CG C 13 24.65 0.07 . 1 . . . . . . . . 5399 1 816 . 1 1 66 66 LYS C C 13 177.07 0.05 . 1 . . . . . . . . 5399 1 817 . 1 1 66 66 LYS HA H 1 4.38 0.01 . 1 . . . . . . . . 5399 1 818 . 1 1 66 66 LYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 5399 1 819 . 1 1 66 66 LYS HB3 H 1 1.86 0.01 . 1 . . . . . . . . 5399 1 820 . 1 1 66 66 LYS HD2 H 1 1.63 0.01 . 1 . . . . . . . . 5399 1 821 . 1 1 66 66 LYS HD3 H 1 1.63 0.01 . 1 . . . . . . . . 5399 1 822 . 1 1 66 66 LYS HE2 H 1 2.92 0.05 . 1 . . . . . . . . 5399 1 823 . 1 1 66 66 LYS HE3 H 1 2.92 0.05 . 1 . . . . . . . . 5399 1 824 . 1 1 66 66 LYS HG2 H 1 1.53 0.05 . 2 . . . . . . . . 5399 1 825 . 1 1 66 66 LYS HG3 H 1 1.5 0.05 . 2 . . . . . . . . 5399 1 826 . 1 1 66 66 LYS H H 1 7.38 0.01 . 1 . . . . . . . . 5399 1 827 . 1 1 66 66 LYS N N 15 117.72 0.07 . 1 . . . . . . . . 5399 1 828 . 1 1 67 67 MET CA C 13 57.62 0.07 . 1 . . . . . . . . 5399 1 829 . 1 1 67 67 MET CB C 13 34.81 0.04 . 1 . . . . . . . . 5399 1 830 . 1 1 67 67 MET CE C 13 15.19 0.02 . 1 . . . . . . . . 5399 1 831 . 1 1 67 67 MET CG C 13 32.28 0.04 . 1 . . . . . . . . 5399 1 832 . 1 1 67 67 MET C C 13 176.82 0.05 . 1 . . . . . . . . 5399 1 833 . 1 1 67 67 MET HA H 1 4.41 0.01 . 1 . . . . . . . . 5399 1 834 . 1 1 67 67 MET HB2 H 1 2.03 0.02 . 2 . . . . . . . . 5399 1 835 . 1 1 67 67 MET HB3 H 1 2.29 0.02 . 2 . . . . . . . . 5399 1 836 . 1 1 67 67 MET HE1 H 1 1.33 0.05 . 1 . . . . . . . . 5399 1 837 . 1 1 67 67 MET HE2 H 1 1.33 0.05 . 1 . . . . . . . . 5399 1 838 . 1 1 67 67 MET HE3 H 1 1.33 0.05 . 1 . . . . . . . . 5399 1 839 . 1 1 67 67 MET HG2 H 1 2.42 0.01 . 2 . . . . . . . . 5399 1 840 . 1 1 67 67 MET HG3 H 1 3 0.01 . 2 . . . . . . . . 5399 1 841 . 1 1 67 67 MET H H 1 7.34 0.01 . 1 . . . . . . . . 5399 1 842 . 1 1 67 67 MET N N 15 120.67 0.11 . 1 . . . . . . . . 5399 1 843 . 1 1 68 68 THR CA C 13 60.03 0.03 . 1 . . . . . . . . 5399 1 844 . 1 1 68 68 THR CB C 13 72.26 0.03 . 1 . . . . . . . . 5399 1 845 . 1 1 68 68 THR CG2 C 13 21.78 0.03 . 1 . . . . . . . . 5399 1 846 . 1 1 68 68 THR C C 13 176.28 0.05 . 1 . . . . . . . . 5399 1 847 . 1 1 68 68 THR HA H 1 4.65 0.02 . 1 . . . . . . . . 5399 1 848 . 1 1 68 68 THR HB H 1 4.75 0.01 . 1 . . . . . . . . 5399 1 849 . 1 1 68 68 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 5399 1 850 . 1 1 68 68 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 5399 1 851 . 1 1 68 68 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 5399 1 852 . 1 1 68 68 THR H H 1 9.39 0.01 . 1 . . . . . . . . 5399 1 853 . 1 1 68 68 THR N N 15 114.16 0.09 . 1 . . . . . . . . 5399 1 854 . 1 1 69 69 LYS CA C 13 61.09 0.08 . 1 . . . . . . . . 5399 1 855 . 1 1 69 69 LYS CB C 13 31.91 0.03 . 1 . . . . . . . . 5399 1 856 . 1 1 69 69 LYS CD C 13 29.19 0.08 . 1 . . . . . . . . 5399 1 857 . 1 1 69 69 LYS CE C 13 42.11 0.05 . 1 . . . . . . . . 5399 1 858 . 1 1 69 69 LYS CG C 13 25.04 0.07 . 1 . . . . . . . . 5399 1 859 . 1 1 69 69 LYS C C 13 178.04 0.05 . 1 . . . . . . . . 5399 1 860 . 1 1 69 69 LYS HA H 1 3.98 0.01 . 1 . . . . . . . . 5399 1 861 . 1 1 69 69 LYS HB2 H 1 1.86 0.01 . 1 . . . . . . . . 5399 1 862 . 1 1 69 69 LYS HB3 H 1 1.86 0.01 . 1 . . . . . . . . 5399 1 863 . 1 1 69 69 LYS HD2 H 1 1.67 0.01 . 2 . . . . . . . . 5399 1 864 . 1 1 69 69 LYS HD3 H 1 1.6 0.05 . 2 . . . . . . . . 5399 1 865 . 1 1 69 69 LYS HE3 H 1 2.93 0.05 . 1 . . . . . . . . 5399 1 866 . 1 1 69 69 LYS HG2 H 1 1.32 0.01 . 2 . . . . . . . . 5399 1 867 . 1 1 69 69 LYS HG3 H 1 1.41 0.05 . 2 . . . . . . . . 5399 1 868 . 1 1 69 69 LYS H H 1 9.19 0.01 . 1 . . . . . . . . 5399 1 869 . 1 1 69 69 LYS N N 15 121.54 0.09 . 1 . . . . . . . . 5399 1 870 . 1 1 70 70 ASP CA C 13 57.51 0.04 . 1 . . . . . . . . 5399 1 871 . 1 1 70 70 ASP CB C 13 40.76 0.04 . 1 . . . . . . . . 5399 1 872 . 1 1 70 70 ASP C C 13 178.41 0.05 . 1 . . . . . . . . 5399 1 873 . 1 1 70 70 ASP HA H 1 4.32 0.01 . 1 . . . . . . . . 5399 1 874 . 1 1 70 70 ASP HB2 H 1 2.49 0.01 . 2 . . . . . . . . 5399 1 875 . 1 1 70 70 ASP HB3 H 1 2.55 0.01 . 2 . . . . . . . . 5399 1 876 . 1 1 70 70 ASP H H 1 8.07 0.01 . 1 . . . . . . . . 5399 1 877 . 1 1 70 70 ASP N N 15 117.22 0.11 . 1 . . . . . . . . 5399 1 878 . 1 1 71 71 ASP CA C 13 57.42 0.06 . 1 . . . . . . . . 5399 1 879 . 1 1 71 71 ASP CB C 13 41.15 0.03 . 1 . . . . . . . . 5399 1 880 . 1 1 71 71 ASP C C 13 179.36 0.05 . 1 . . . . . . . . 5399 1 881 . 1 1 71 71 ASP HA H 1 4.37 0.01 . 1 . . . . . . . . 5399 1 882 . 1 1 71 71 ASP HB2 H 1 2.66 0.01 . 2 . . . . . . . . 5399 1 883 . 1 1 71 71 ASP HB3 H 1 2.97 0.02 . 2 . . . . . . . . 5399 1 884 . 1 1 71 71 ASP H H 1 7.55 0.01 . 1 . . . . . . . . 5399 1 885 . 1 1 71 71 ASP N N 15 118.8 0.1 . 1 . . . . . . . . 5399 1 886 . 1 1 72 72 PHE CA C 13 63.01 0.1 . 1 . . . . . . . . 5399 1 887 . 1 1 72 72 PHE CB C 13 40.8 0.05 . 1 . . . . . . . . 5399 1 888 . 1 1 72 72 PHE CD1 C 13 131.16 0.05 . 1 . . . . . . . . 5399 1 889 . 1 1 72 72 PHE CD2 C 13 131.16 0.05 . 1 . . . . . . . . 5399 1 890 . 1 1 72 72 PHE CE1 C 13 131.95 0.05 . 1 . . . . . . . . 5399 1 891 . 1 1 72 72 PHE CE2 C 13 131.95 0.05 . 1 . . . . . . . . 5399 1 892 . 1 1 72 72 PHE C C 13 178.76 0.05 . 1 . . . . . . . . 5399 1 893 . 1 1 72 72 PHE CZ C 13 129.66 0.05 . 1 . . . . . . . . 5399 1 894 . 1 1 72 72 PHE HA H 1 3.98 0.02 . 1 . . . . . . . . 5399 1 895 . 1 1 72 72 PHE HB2 H 1 3.01 0.01 . 2 . . . . . . . . 5399 1 896 . 1 1 72 72 PHE HB3 H 1 3.21 0.01 . 2 . . . . . . . . 5399 1 897 . 1 1 72 72 PHE HD1 H 1 7.32 0.05 . 1 . . . . . . . . 5399 1 898 . 1 1 72 72 PHE HD2 H 1 7.32 0.05 . 1 . . . . . . . . 5399 1 899 . 1 1 72 72 PHE HE1 H 1 7.44 0.05 . 1 . . . . . . . . 5399 1 900 . 1 1 72 72 PHE HE2 H 1 7.44 0.05 . 1 . . . . . . . . 5399 1 901 . 1 1 72 72 PHE H H 1 8.42 0.01 . 1 . . . . . . . . 5399 1 902 . 1 1 72 72 PHE HZ H 1 7.32 0.05 . 1 . . . . . . . . 5399 1 903 . 1 1 72 72 PHE N N 15 118.96 0.07 . 1 . . . . . . . . 5399 1 904 . 1 1 73 73 GLN CA C 13 57.45 0.06 . 1 . . . . . . . . 5399 1 905 . 1 1 73 73 GLN CB C 13 28.43 0.1 . 1 . . . . . . . . 5399 1 906 . 1 1 73 73 GLN CG C 13 35.4 0.03 . 1 . . . . . . . . 5399 1 907 . 1 1 73 73 GLN C C 13 177.05 0.05 . 1 . . . . . . . . 5399 1 908 . 1 1 73 73 GLN HA H 1 4.96 0.02 . 1 . . . . . . . . 5399 1 909 . 1 1 73 73 GLN HB2 H 1 2.16 0.01 . 2 . . . . . . . . 5399 1 910 . 1 1 73 73 GLN HB3 H 1 2.21 0.01 . 2 . . . . . . . . 5399 1 911 . 1 1 73 73 GLN HE21 H 1 7.42 0.01 . 1 . . . . . . . . 5399 1 912 . 1 1 73 73 GLN HE22 H 1 6.89 0.05 . 1 . . . . . . . . 5399 1 913 . 1 1 73 73 GLN HG2 H 1 2.55 0.01 . 2 . . . . . . . . 5399 1 914 . 1 1 73 73 GLN HG3 H 1 2.39 0.01 . 2 . . . . . . . . 5399 1 915 . 1 1 73 73 GLN H H 1 8.45 0.01 . 1 . . . . . . . . 5399 1 916 . 1 1 73 73 GLN N N 15 116.73 0.07 . 1 . . . . . . . . 5399 1 917 . 1 1 73 73 GLN NE2 N 15 110.78 0.05 . 1 . . . . . . . . 5399 1 918 . 1 1 74 74 ARG CA C 13 58.18 0.04 . 1 . . . . . . . . 5399 1 919 . 1 1 74 74 ARG CB C 13 30.38 0.09 . 1 . . . . . . . . 5399 1 920 . 1 1 74 74 ARG CD C 13 43.37 0.05 . 1 . . . . . . . . 5399 1 921 . 1 1 74 74 ARG CG C 13 28.29 0.03 . 1 . . . . . . . . 5399 1 922 . 1 1 74 74 ARG C C 13 177.04 0.05 . 1 . . . . . . . . 5399 1 923 . 1 1 74 74 ARG HA H 1 4.16 0.02 . 1 . . . . . . . . 5399 1 924 . 1 1 74 74 ARG HB2 H 1 1.85 0.02 . 1 . . . . . . . . 5399 1 925 . 1 1 74 74 ARG HB3 H 1 1.85 0.02 . 1 . . . . . . . . 5399 1 926 . 1 1 74 74 ARG HD2 H 1 3.24 0.01 . 1 . . . . . . . . 5399 1 927 . 1 1 74 74 ARG HD3 H 1 3.24 0.01 . 1 . . . . . . . . 5399 1 928 . 1 1 74 74 ARG HG2 H 1 1.86 0.01 . 2 . . . . . . . . 5399 1 929 . 1 1 74 74 ARG HG3 H 1 1.63 0.01 . 2 . . . . . . . . 5399 1 930 . 1 1 74 74 ARG H H 1 7.27 0.05 . 1 . . . . . . . . 5399 1 931 . 1 1 74 74 ARG N N 15 117.01 0.09 . 1 . . . . . . . . 5399 1 932 . 1 1 75 75 LEU CA C 13 55.27 0.09 . 1 . . . . . . . . 5399 1 933 . 1 1 75 75 LEU CB C 13 43.67 0.03 . 1 . . . . . . . . 5399 1 934 . 1 1 75 75 LEU CD1 C 13 25.11 0.01 . 1 . . . . . . . . 5399 1 935 . 1 1 75 75 LEU CD2 C 13 22.53 0.03 . 1 . . . . . . . . 5399 1 936 . 1 1 75 75 LEU CG C 13 26.84 0.09 . 1 . . . . . . . . 5399 1 937 . 1 1 75 75 LEU C C 13 176.45 0.05 . 1 . . . . . . . . 5399 1 938 . 1 1 75 75 LEU HA H 1 4.26 0.01 . 1 . . . . . . . . 5399 1 939 . 1 1 75 75 LEU HB2 H 1 1.58 0.01 . 2 . . . . . . . . 5399 1 940 . 1 1 75 75 LEU HB3 H 1 1.07 0.01 . 2 . . . . . . . . 5399 1 941 . 1 1 75 75 LEU HD11 H 1 0.08 0.01 . 1 . . . . . . . . 5399 1 942 . 1 1 75 75 LEU HD12 H 1 0.08 0.01 . 1 . . . . . . . . 5399 1 943 . 1 1 75 75 LEU HD13 H 1 0.08 0.01 . 1 . . . . . . . . 5399 1 944 . 1 1 75 75 LEU HD21 H 1 0.43 0.01 . 1 . . . . . . . . 5399 1 945 . 1 1 75 75 LEU HD22 H 1 0.43 0.01 . 1 . . . . . . . . 5399 1 946 . 1 1 75 75 LEU HD23 H 1 0.43 0.01 . 1 . . . . . . . . 5399 1 947 . 1 1 75 75 LEU HG H 1 1.4 0.01 . 1 . . . . . . . . 5399 1 948 . 1 1 75 75 LEU H H 1 7.58 0.01 . 1 . . . . . . . . 5399 1 949 . 1 1 75 75 LEU N N 15 116.91 0.08 . 1 . . . . . . . . 5399 1 950 . 1 1 76 76 THR CA C 13 59.27 0.06 . 1 . . . . . . . . 5399 1 951 . 1 1 76 76 THR CB C 13 72.28 0.03 . 1 . . . . . . . . 5399 1 952 . 1 1 76 76 THR CG2 C 13 18.73 0.08 . 1 . . . . . . . . 5399 1 953 . 1 1 76 76 THR HA H 1 4.98 0.01 . 1 . . . . . . . . 5399 1 954 . 1 1 76 76 THR HB H 1 4.2 0.01 . 1 . . . . . . . . 5399 1 955 . 1 1 76 76 THR HG21 H 1 1.25 0.01 . 1 . . . . . . . . 5399 1 956 . 1 1 76 76 THR HG22 H 1 1.25 0.01 . 1 . . . . . . . . 5399 1 957 . 1 1 76 76 THR HG23 H 1 1.25 0.01 . 1 . . . . . . . . 5399 1 958 . 1 1 76 76 THR H H 1 8.18 0.01 . 1 . . . . . . . . 5399 1 959 . 1 1 76 76 THR N N 15 116.03 0.16 . 1 . . . . . . . . 5399 1 960 . 1 1 77 77 PRO CA C 13 63.11 0.49 . 1 . . . . . . . . 5399 1 961 . 1 1 77 77 PRO CB C 13 30.98 0.24 . 1 . . . . . . . . 5399 1 962 . 1 1 77 77 PRO C C 13 176.6 0.34 . 1 . . . . . . . . 5399 1 963 . 1 1 77 77 PRO HA H 1 4.47 0.05 . 1 . . . . . . . . 5399 1 964 . 1 1 77 77 PRO N N 15 133.76 0.05 . 1 . . . . . . . . 5399 1 965 . 1 1 78 78 SER CA C 13 61.6 0.28 . 1 . . . . . . . . 5399 1 966 . 1 1 78 78 SER CB C 13 62.7 0.44 . 1 . . . . . . . . 5399 1 967 . 1 1 78 78 SER C C 13 174.81 0.05 . 1 . . . . . . . . 5399 1 968 . 1 1 78 78 SER HB2 H 1 3.91 0.05 . 2 . . . . . . . . 5399 1 969 . 1 1 78 78 SER HB3 H 1 3.96 0.05 . 2 . . . . . . . . 5399 1 970 . 1 1 78 78 SER H H 1 8.01 0.01 . 1 . . . . . . . . 5399 1 971 . 1 1 78 78 SER N N 15 122.29 0.11 . 1 . . . . . . . . 5399 1 972 . 1 1 79 79 TYR CA C 13 59.6 0.04 . 1 . . . . . . . . 5399 1 973 . 1 1 79 79 TYR CB C 13 38.16 0.04 . 1 . . . . . . . . 5399 1 974 . 1 1 79 79 TYR CD1 C 13 133.71 0.05 . 1 . . . . . . . . 5399 1 975 . 1 1 79 79 TYR CD2 C 13 133.71 0.05 . 1 . . . . . . . . 5399 1 976 . 1 1 79 79 TYR CE1 C 13 118.64 0.05 . 1 . . . . . . . . 5399 1 977 . 1 1 79 79 TYR CE2 C 13 118.64 0.05 . 1 . . . . . . . . 5399 1 978 . 1 1 79 79 TYR C C 13 177.02 0.05 . 1 . . . . . . . . 5399 1 979 . 1 1 79 79 TYR HA H 1 4.37 0.01 . 1 . . . . . . . . 5399 1 980 . 1 1 79 79 TYR HB2 H 1 2.87 0.01 . 2 . . . . . . . . 5399 1 981 . 1 1 79 79 TYR HB3 H 1 3.14 0.02 . 2 . . . . . . . . 5399 1 982 . 1 1 79 79 TYR HD1 H 1 7.12 0.05 . 1 . . . . . . . . 5399 1 983 . 1 1 79 79 TYR HD2 H 1 7.12 0.05 . 1 . . . . . . . . 5399 1 984 . 1 1 79 79 TYR HE1 H 1 6.86 0.05 . 1 . . . . . . . . 5399 1 985 . 1 1 79 79 TYR HE2 H 1 6.86 0.05 . 1 . . . . . . . . 5399 1 986 . 1 1 79 79 TYR H H 1 7.89 0.02 . 1 . . . . . . . . 5399 1 987 . 1 1 79 79 TYR N N 15 118.85 0.08 . 1 . . . . . . . . 5399 1 988 . 1 1 80 80 ASN CA C 13 54.42 0.04 . 1 . . . . . . . . 5399 1 989 . 1 1 80 80 ASN CB C 13 38.42 0.04 . 1 . . . . . . . . 5399 1 990 . 1 1 80 80 ASN C C 13 176.86 0.05 . 1 . . . . . . . . 5399 1 991 . 1 1 80 80 ASN HA H 1 4.4 0.01 . 1 . . . . . . . . 5399 1 992 . 1 1 80 80 ASN HB2 H 1 2.33 0.01 . 2 . . . . . . . . 5399 1 993 . 1 1 80 80 ASN HB3 H 1 3.01 0.02 . 2 . . . . . . . . 5399 1 994 . 1 1 80 80 ASN HD21 H 1 7.46 0.05 . 1 . . . . . . . . 5399 1 995 . 1 1 80 80 ASN HD22 H 1 6.56 0.05 . 1 . . . . . . . . 5399 1 996 . 1 1 80 80 ASN H H 1 7.16 0.02 . 1 . . . . . . . . 5399 1 997 . 1 1 80 80 ASN N N 15 117.1 0.08 . 1 . . . . . . . . 5399 1 998 . 1 1 80 80 ASN ND2 N 15 110.79 0.04 . 1 . . . . . . . . 5399 1 999 . 1 1 81 81 ALA CA C 13 55.3 0.04 . 1 . . . . . . . . 5399 1 1000 . 1 1 81 81 ALA CB C 13 19.1 0.06 . 1 . . . . . . . . 5399 1 1001 . 1 1 81 81 ALA C C 13 177.73 0.05 . 1 . . . . . . . . 5399 1 1002 . 1 1 81 81 ALA HA H 1 3.63 0.01 . 1 . . . . . . . . 5399 1 1003 . 1 1 81 81 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . 5399 1 1004 . 1 1 81 81 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . 5399 1 1005 . 1 1 81 81 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . 5399 1 1006 . 1 1 81 81 ALA H H 1 8.24 0.01 . 1 . . . . . . . . 5399 1 1007 . 1 1 81 81 ALA N N 15 122.7 0.09 . 1 . . . . . . . . 5399 1 1008 . 1 1 82 82 ASP CA C 13 57.63 0.09 . 1 . . . . . . . . 5399 1 1009 . 1 1 82 82 ASP CB C 13 40.52 0.03 . 1 . . . . . . . . 5399 1 1010 . 1 1 82 82 ASP C C 13 179.02 0.05 . 1 . . . . . . . . 5399 1 1011 . 1 1 82 82 ASP HA H 1 4.22 0.01 . 1 . . . . . . . . 5399 1 1012 . 1 1 82 82 ASP HB2 H 1 2.61 0.01 . 2 . . . . . . . . 5399 1 1013 . 1 1 82 82 ASP HB3 H 1 2.57 0.01 . 2 . . . . . . . . 5399 1 1014 . 1 1 82 82 ASP H H 1 8.14 0.05 . 1 . . . . . . . . 5399 1 1015 . 1 1 82 82 ASP N N 15 115.44 0.06 . 1 . . . . . . . . 5399 1 1016 . 1 1 83 83 ILE CA C 13 63.92 0.05 . 1 . . . . . . . . 5399 1 1017 . 1 1 83 83 ILE CB C 13 37.56 0.07 . 1 . . . . . . . . 5399 1 1018 . 1 1 83 83 ILE CD1 C 13 12.26 0.03 . 1 . . . . . . . . 5399 1 1019 . 1 1 83 83 ILE CG1 C 13 28.67 0.05 . 1 . . . . . . . . 5399 1 1020 . 1 1 83 83 ILE CG2 C 13 17.17 0.05 . 1 . . . . . . . . 5399 1 1021 . 1 1 83 83 ILE C C 13 178.22 0.05 . 1 . . . . . . . . 5399 1 1022 . 1 1 83 83 ILE HA H 1 3.56 0.01 . 1 . . . . . . . . 5399 1 1023 . 1 1 83 83 ILE HB H 1 1.66 0.01 . 1 . . . . . . . . 5399 1 1024 . 1 1 83 83 ILE HD11 H 1 0.6 0.01 . 1 . . . . . . . . 5399 1 1025 . 1 1 83 83 ILE HD12 H 1 0.6 0.01 . 1 . . . . . . . . 5399 1 1026 . 1 1 83 83 ILE HD13 H 1 0.6 0.01 . 1 . . . . . . . . 5399 1 1027 . 1 1 83 83 ILE HG12 H 1 0.95 0.01 . 2 . . . . . . . . 5399 1 1028 . 1 1 83 83 ILE HG13 H 1 1.34 0.01 . 2 . . . . . . . . 5399 1 1029 . 1 1 83 83 ILE HG21 H 1 0.33 0.01 . 1 . . . . . . . . 5399 1 1030 . 1 1 83 83 ILE HG22 H 1 0.33 0.01 . 1 . . . . . . . . 5399 1 1031 . 1 1 83 83 ILE HG23 H 1 0.33 0.01 . 1 . . . . . . . . 5399 1 1032 . 1 1 83 83 ILE H H 1 7.06 0.01 . 1 . . . . . . . . 5399 1 1033 . 1 1 83 83 ILE N N 15 120.5 0.11 . 1 . . . . . . . . 5399 1 1034 . 1 1 84 84 LEU CA C 13 58.32 0.08 . 1 . . . . . . . . 5399 1 1035 . 1 1 84 84 LEU CB C 13 41.68 0.04 . 1 . . . . . . . . 5399 1 1036 . 1 1 84 84 LEU CD1 C 13 25.32 0.04 . 1 . . . . . . . . 5399 1 1037 . 1 1 84 84 LEU CD2 C 13 22.17 0.06 . 1 . . . . . . . . 5399 1 1038 . 1 1 84 84 LEU CG C 13 26.66 0.12 . 1 . . . . . . . . 5399 1 1039 . 1 1 84 84 LEU C C 13 178.64 0.05 . 1 . . . . . . . . 5399 1 1040 . 1 1 84 84 LEU HA H 1 4.02 0.01 . 1 . . . . . . . . 5399 1 1041 . 1 1 84 84 LEU HB2 H 1 1.44 0.01 . 2 . . . . . . . . 5399 1 1042 . 1 1 84 84 LEU HB3 H 1 1.59 0.05 . 2 . . . . . . . . 5399 1 1043 . 1 1 84 84 LEU HD11 H 1 0.68 0.01 . 1 . . . . . . . . 5399 1 1044 . 1 1 84 84 LEU HD12 H 1 0.68 0.01 . 1 . . . . . . . . 5399 1 1045 . 1 1 84 84 LEU HD13 H 1 0.68 0.01 . 1 . . . . . . . . 5399 1 1046 . 1 1 84 84 LEU HD21 H 1 0.39 0.01 . 1 . . . . . . . . 5399 1 1047 . 1 1 84 84 LEU HD22 H 1 0.39 0.01 . 1 . . . . . . . . 5399 1 1048 . 1 1 84 84 LEU HD23 H 1 0.39 0.01 . 1 . . . . . . . . 5399 1 1049 . 1 1 84 84 LEU HG H 1 1.63 0.05 . 1 . . . . . . . . 5399 1 1050 . 1 1 84 84 LEU H H 1 8.03 0.01 . 1 . . . . . . . . 5399 1 1051 . 1 1 84 84 LEU N N 15 119.86 0.08 . 1 . . . . . . . . 5399 1 1052 . 1 1 85 85 LEU CA C 13 58.21 0.1 . 1 . . . . . . . . 5399 1 1053 . 1 1 85 85 LEU CB C 13 41.77 0.04 . 1 . . . . . . . . 5399 1 1054 . 1 1 85 85 LEU CD1 C 13 24.94 0.03 . 1 . . . . . . . . 5399 1 1055 . 1 1 85 85 LEU CD2 C 13 24.87 0.02 . 1 . . . . . . . . 5399 1 1056 . 1 1 85 85 LEU CG C 13 27.26 0.05 . 1 . . . . . . . . 5399 1 1057 . 1 1 85 85 LEU C C 13 179.48 0.05 . 1 . . . . . . . . 5399 1 1058 . 1 1 85 85 LEU HA H 1 3.81 0.01 . 1 . . . . . . . . 5399 1 1059 . 1 1 85 85 LEU HB2 H 1 1.36 0.02 . 2 . . . . . . . . 5399 1 1060 . 1 1 85 85 LEU HB3 H 1 1.51 0.01 . 2 . . . . . . . . 5399 1 1061 . 1 1 85 85 LEU HD11 H 1 0.74 0.05 . 1 . . . . . . . . 5399 1 1062 . 1 1 85 85 LEU HD12 H 1 0.74 0.05 . 1 . . . . . . . . 5399 1 1063 . 1 1 85 85 LEU HD13 H 1 0.74 0.05 . 1 . . . . . . . . 5399 1 1064 . 1 1 85 85 LEU HD21 H 1 0.78 0.01 . 1 . . . . . . . . 5399 1 1065 . 1 1 85 85 LEU HD22 H 1 0.78 0.01 . 1 . . . . . . . . 5399 1 1066 . 1 1 85 85 LEU HD23 H 1 0.78 0.01 . 1 . . . . . . . . 5399 1 1067 . 1 1 85 85 LEU HG H 1 1.11 0.05 . 1 . . . . . . . . 5399 1 1068 . 1 1 85 85 LEU H H 1 8.22 0.01 . 1 . . . . . . . . 5399 1 1069 . 1 1 85 85 LEU N N 15 117.61 0.11 . 1 . . . . . . . . 5399 1 1070 . 1 1 86 86 SER CA C 13 61.81 0.18 . 1 . . . . . . . . 5399 1 1071 . 1 1 86 86 SER CB C 13 62.62 0.23 . 1 . . . . . . . . 5399 1 1072 . 1 1 86 86 SER C C 13 176.96 0.05 . 1 . . . . . . . . 5399 1 1073 . 1 1 86 86 SER HA H 1 4.21 0.01 . 1 . . . . . . . . 5399 1 1074 . 1 1 86 86 SER HB2 H 1 3.96 0.05 . 1 . . . . . . . . 5399 1 1075 . 1 1 86 86 SER HB3 H 1 3.96 0.05 . 1 . . . . . . . . 5399 1 1076 . 1 1 86 86 SER H H 1 7.76 0.01 . 1 . . . . . . . . 5399 1 1077 . 1 1 86 86 SER N N 15 113.94 0.1 . 1 . . . . . . . . 5399 1 1078 . 1 1 87 87 HIS CA C 13 61.5 0.06 . 1 . . . . . . . . 5399 1 1079 . 1 1 87 87 HIS CB C 13 31.28 0.07 . 1 . . . . . . . . 5399 1 1080 . 1 1 87 87 HIS CD2 C 13 119.97 0.05 . 1 . . . . . . . . 5399 1 1081 . 1 1 87 87 HIS CE1 C 13 137.69 0.05 . 1 . . . . . . . . 5399 1 1082 . 1 1 87 87 HIS C C 13 177.53 0.05 . 1 . . . . . . . . 5399 1 1083 . 1 1 87 87 HIS HA H 1 4.53 0.01 . 1 . . . . . . . . 5399 1 1084 . 1 1 87 87 HIS HB2 H 1 3.64 0.01 . 2 . . . . . . . . 5399 1 1085 . 1 1 87 87 HIS HB3 H 1 3.41 0.04 . 2 . . . . . . . . 5399 1 1086 . 1 1 87 87 HIS HD2 H 1 7.03 0.05 . 1 . . . . . . . . 5399 1 1087 . 1 1 87 87 HIS HE1 H 1 7.71 0.05 . 1 . . . . . . . . 5399 1 1088 . 1 1 87 87 HIS H H 1 8.08 0.02 . 1 . . . . . . . . 5399 1 1089 . 1 1 87 87 HIS N N 15 122.88 0.25 . 1 . . . . . . . . 5399 1 1090 . 1 1 88 88 LEU CA C 13 58.08 0.08 . 1 . . . . . . . . 5399 1 1091 . 1 1 88 88 LEU CB C 13 41.96 0.03 . 1 . . . . . . . . 5399 1 1092 . 1 1 88 88 LEU CD1 C 13 23.56 0.05 . 1 . . . . . . . . 5399 1 1093 . 1 1 88 88 LEU CD2 C 13 25.3 0.01 . 1 . . . . . . . . 5399 1 1094 . 1 1 88 88 LEU CG C 13 26.84 0.07 . 1 . . . . . . . . 5399 1 1095 . 1 1 88 88 LEU C C 13 178.82 0.05 . 1 . . . . . . . . 5399 1 1096 . 1 1 88 88 LEU HA H 1 3.85 0.01 . 1 . . . . . . . . 5399 1 1097 . 1 1 88 88 LEU HB2 H 1 1.64 0.01 . 2 . . . . . . . . 5399 1 1098 . 1 1 88 88 LEU HB3 H 1 1.72 0.01 . 2 . . . . . . . . 5399 1 1099 . 1 1 88 88 LEU HD11 H 1 0.34 0.01 . 1 . . . . . . . . 5399 1 1100 . 1 1 88 88 LEU HD12 H 1 0.34 0.01 . 1 . . . . . . . . 5399 1 1101 . 1 1 88 88 LEU HD13 H 1 0.34 0.01 . 1 . . . . . . . . 5399 1 1102 . 1 1 88 88 LEU HD21 H 1 0.53 0.05 . 1 . . . . . . . . 5399 1 1103 . 1 1 88 88 LEU HD22 H 1 0.53 0.05 . 1 . . . . . . . . 5399 1 1104 . 1 1 88 88 LEU HD23 H 1 0.53 0.05 . 1 . . . . . . . . 5399 1 1105 . 1 1 88 88 LEU HG H 1 1.39 0.05 . 1 . . . . . . . . 5399 1 1106 . 1 1 88 88 LEU H H 1 8.51 0.01 . 1 . . . . . . . . 5399 1 1107 . 1 1 88 88 LEU N N 15 120.07 0.11 . 1 . . . . . . . . 5399 1 1108 . 1 1 89 89 HIS CA C 13 59.54 0.1 . 1 . . . . . . . . 5399 1 1109 . 1 1 89 89 HIS CB C 13 29.73 0.08 . 1 . . . . . . . . 5399 1 1110 . 1 1 89 89 HIS CD2 C 13 119.31 0.05 . 1 . . . . . . . . 5399 1 1111 . 1 1 89 89 HIS CE1 C 13 138.28 0.05 . 1 . . . . . . . . 5399 1 1112 . 1 1 89 89 HIS C C 13 177.5 0.05 . 1 . . . . . . . . 5399 1 1113 . 1 1 89 89 HIS HA H 1 4.14 0.01 . 1 . . . . . . . . 5399 1 1114 . 1 1 89 89 HIS HB2 H 1 3.18 0.02 . 1 . . . . . . . . 5399 1 1115 . 1 1 89 89 HIS HB3 H 1 3.18 0.02 . 1 . . . . . . . . 5399 1 1116 . 1 1 89 89 HIS HD2 H 1 6.91 0.01 . 1 . . . . . . . . 5399 1 1117 . 1 1 89 89 HIS HE1 H 1 7.94 0.02 . 1 . . . . . . . . 5399 1 1118 . 1 1 89 89 HIS H H 1 8.28 0.01 . 1 . . . . . . . . 5399 1 1119 . 1 1 89 89 HIS N N 15 116.47 0.1 . 1 . . . . . . . . 5399 1 1120 . 1 1 89 89 HIS ND1 N 15 210.26 0.05 . 1 . . . . . . . . 5399 1 1121 . 1 1 89 89 HIS NE2 N 15 179.59 0.11 . 1 . . . . . . . . 5399 1 1122 . 1 1 90 90 TYR CA C 13 60.72 0.08 . 1 . . . . . . . . 5399 1 1123 . 1 1 90 90 TYR CB C 13 37.78 0.04 . 1 . . . . . . . . 5399 1 1124 . 1 1 90 90 TYR CD1 C 13 133.34 0.05 . 1 . . . . . . . . 5399 1 1125 . 1 1 90 90 TYR CD2 C 13 133.34 0.05 . 1 . . . . . . . . 5399 1 1126 . 1 1 90 90 TYR CE1 C 13 118.41 0.05 . 1 . . . . . . . . 5399 1 1127 . 1 1 90 90 TYR CE2 C 13 118.41 0.05 . 1 . . . . . . . . 5399 1 1128 . 1 1 90 90 TYR C C 13 178.08 0.05 . 1 . . . . . . . . 5399 1 1129 . 1 1 90 90 TYR HA H 1 4.27 0.01 . 1 . . . . . . . . 5399 1 1130 . 1 1 90 90 TYR HB2 H 1 3.21 0.01 . 2 . . . . . . . . 5399 1 1131 . 1 1 90 90 TYR HB3 H 1 3.32 0.03 . 2 . . . . . . . . 5399 1 1132 . 1 1 90 90 TYR HD1 H 1 7.08 0.05 . 1 . . . . . . . . 5399 1 1133 . 1 1 90 90 TYR HD2 H 1 7.08 0.05 . 1 . . . . . . . . 5399 1 1134 . 1 1 90 90 TYR HE1 H 1 6.82 0.05 . 1 . . . . . . . . 5399 1 1135 . 1 1 90 90 TYR HE2 H 1 6.82 0.05 . 1 . . . . . . . . 5399 1 1136 . 1 1 90 90 TYR H H 1 7.8 0.01 . 1 . . . . . . . . 5399 1 1137 . 1 1 90 90 TYR N N 15 120.26 0.14 . 1 . . . . . . . . 5399 1 1138 . 1 1 91 91 LEU CA C 13 56.97 0.04 . 1 . . . . . . . . 5399 1 1139 . 1 1 91 91 LEU CB C 13 42.22 0.04 . 1 . . . . . . . . 5399 1 1140 . 1 1 91 91 LEU CD1 C 13 26.17 0.03 . 1 . . . . . . . . 5399 1 1141 . 1 1 91 91 LEU CD2 C 13 22.68 0.04 . 1 . . . . . . . . 5399 1 1142 . 1 1 91 91 LEU CG C 13 26.22 0.09 . 1 . . . . . . . . 5399 1 1143 . 1 1 91 91 LEU C C 13 178.94 0.05 . 1 . . . . . . . . 5399 1 1144 . 1 1 91 91 LEU HA H 1 3.87 0.02 . 1 . . . . . . . . 5399 1 1145 . 1 1 91 91 LEU HB2 H 1 1.8 0.01 . 2 . . . . . . . . 5399 1 1146 . 1 1 91 91 LEU HB3 H 1 1.27 0.02 . 2 . . . . . . . . 5399 1 1147 . 1 1 91 91 LEU HD11 H 1 0.86 0.01 . 1 . . . . . . . . 5399 1 1148 . 1 1 91 91 LEU HD12 H 1 0.86 0.01 . 1 . . . . . . . . 5399 1 1149 . 1 1 91 91 LEU HD13 H 1 0.86 0.01 . 1 . . . . . . . . 5399 1 1150 . 1 1 91 91 LEU HD21 H 1 0.88 0.01 . 1 . . . . . . . . 5399 1 1151 . 1 1 91 91 LEU HD22 H 1 0.88 0.01 . 1 . . . . . . . . 5399 1 1152 . 1 1 91 91 LEU HD23 H 1 0.88 0.01 . 1 . . . . . . . . 5399 1 1153 . 1 1 91 91 LEU HG H 1 1.71 0.01 . 1 . . . . . . . . 5399 1 1154 . 1 1 91 91 LEU H H 1 8.06 0.02 . 1 . . . . . . . . 5399 1 1155 . 1 1 91 91 LEU N N 15 119.37 0.1 . 1 . . . . . . . . 5399 1 1156 . 1 1 92 92 ARG CA C 13 57.68 0.07 . 1 . . . . . . . . 5399 1 1157 . 1 1 92 92 ARG CB C 13 31.03 0.04 . 1 . . . . . . . . 5399 1 1158 . 1 1 92 92 ARG CD C 13 43.73 0.04 . 1 . . . . . . . . 5399 1 1159 . 1 1 92 92 ARG CG C 13 27.39 0.02 . 1 . . . . . . . . 5399 1 1160 . 1 1 92 92 ARG C C 13 176.81 0.05 . 1 . . . . . . . . 5399 1 1161 . 1 1 92 92 ARG HA H 1 3.94 0.01 . 1 . . . . . . . . 5399 1 1162 . 1 1 92 92 ARG HB2 H 1 1.69 0.01 . 2 . . . . . . . . 5399 1 1163 . 1 1 92 92 ARG HB3 H 1 1.9 0.01 . 2 . . . . . . . . 5399 1 1164 . 1 1 92 92 ARG HD2 H 1 2.95 0.01 . 2 . . . . . . . . 5399 1 1165 . 1 1 92 92 ARG HD3 H 1 3.02 0.01 . 2 . . . . . . . . 5399 1 1166 . 1 1 92 92 ARG HG2 H 1 1.78 0.01 . 2 . . . . . . . . 5399 1 1167 . 1 1 92 92 ARG HG3 H 1 1.32 0.01 . 2 . . . . . . . . 5399 1 1168 . 1 1 92 92 ARG H H 1 7.73 0.01 . 1 . . . . . . . . 5399 1 1169 . 1 1 92 92 ARG N N 15 116.01 0.08 . 1 . . . . . . . . 5399 1 1170 . 1 1 93 93 GLU CA C 13 56.55 0.05 . 1 . . . . . . . . 5399 1 1171 . 1 1 93 93 GLU CB C 13 30.16 0.04 . 1 . . . . . . . . 5399 1 1172 . 1 1 93 93 GLU CG C 13 36.36 0.02 . 1 . . . . . . . . 5399 1 1173 . 1 1 93 93 GLU C C 13 176.31 0.02 . 1 . . . . . . . . 5399 1 1174 . 1 1 93 93 GLU HA H 1 4.18 0.01 . 1 . . . . . . . . 5399 1 1175 . 1 1 93 93 GLU HB2 H 1 1.83 0.01 . 2 . . . . . . . . 5399 1 1176 . 1 1 93 93 GLU HB3 H 1 1.98 0.01 . 2 . . . . . . . . 5399 1 1177 . 1 1 93 93 GLU HG2 H 1 2.12 0.01 . 1 . . . . . . . . 5399 1 1178 . 1 1 93 93 GLU HG3 H 1 2.12 0.01 . 1 . . . . . . . . 5399 1 1179 . 1 1 93 93 GLU H H 1 7.65 0.02 . 1 . . . . . . . . 5399 1 1180 . 1 1 93 93 GLU N N 15 118.44 0.12 . 1 . . . . . . . . 5399 1 1181 . 1 1 94 94 THR CA C 13 60.23 0.05 . 1 . . . . . . . . 5399 1 1182 . 1 1 94 94 THR CB C 13 69.91 0.18 . 1 . . . . . . . . 5399 1 1183 . 1 1 94 94 THR CG2 C 13 21.2 0.06 . 1 . . . . . . . . 5399 1 1184 . 1 1 94 94 THR HA H 1 4.4 0.01 . 1 . . . . . . . . 5399 1 1185 . 1 1 94 94 THR HB H 1 3.92 0.01 . 1 . . . . . . . . 5399 1 1186 . 1 1 94 94 THR HG21 H 1 1.12 0.01 . 1 . . . . . . . . 5399 1 1187 . 1 1 94 94 THR HG22 H 1 1.12 0.01 . 1 . . . . . . . . 5399 1 1188 . 1 1 94 94 THR HG23 H 1 1.12 0.01 . 1 . . . . . . . . 5399 1 1189 . 1 1 94 94 THR H H 1 7.71 0.01 . 1 . . . . . . . . 5399 1 1190 . 1 1 94 94 THR N N 15 117.62 0.11 . 1 . . . . . . . . 5399 1 1191 . 1 1 95 95 PRO CA C 13 63.07 0.1 . 1 . . . . . . . . 5399 1 1192 . 1 1 95 95 PRO CB C 13 31.95 0.05 . 1 . . . . . . . . 5399 1 1193 . 1 1 95 95 PRO CD C 13 50.98 0.05 . 1 . . . . . . . . 5399 1 1194 . 1 1 95 95 PRO CG C 13 27.36 0.01 . 1 . . . . . . . . 5399 1 1195 . 1 1 95 95 PRO C C 13 176.51 0.05 . 1 . . . . . . . . 5399 1 1196 . 1 1 95 95 PRO HA H 1 4.38 0.05 . 1 . . . . . . . . 5399 1 1197 . 1 1 95 95 PRO N N 15 139.07 0.02 . 1 . . . . . . . . 5399 1 1198 . 1 1 96 96 LEU CA C 13 52.89 0.05 . 1 . . . . . . . . 5399 1 1199 . 1 1 96 96 LEU CB C 13 41.61 0.06 . 1 . . . . . . . . 5399 1 1200 . 1 1 96 96 LEU CD1 C 13 25.39 0.08 . 1 . . . . . . . . 5399 1 1201 . 1 1 96 96 LEU CD2 C 13 23.49 0.07 . 1 . . . . . . . . 5399 1 1202 . 1 1 96 96 LEU CG C 13 26.93 0.08 . 1 . . . . . . . . 5399 1 1203 . 1 1 96 96 LEU HA H 1 4.52 0.01 . 1 . . . . . . . . 5399 1 1204 . 1 1 96 96 LEU HB2 H 1 1.55 0.01 . 1 . . . . . . . . 5399 1 1205 . 1 1 96 96 LEU HB3 H 1 1.55 0.01 . 1 . . . . . . . . 5399 1 1206 . 1 1 96 96 LEU HD11 H 1 0.9 0.01 . 1 . . . . . . . . 5399 1 1207 . 1 1 96 96 LEU HD12 H 1 0.9 0.01 . 1 . . . . . . . . 5399 1 1208 . 1 1 96 96 LEU HD13 H 1 0.9 0.01 . 1 . . . . . . . . 5399 1 1209 . 1 1 96 96 LEU HD21 H 1 0.86 0.01 . 1 . . . . . . . . 5399 1 1210 . 1 1 96 96 LEU HD22 H 1 0.86 0.01 . 1 . . . . . . . . 5399 1 1211 . 1 1 96 96 LEU HD23 H 1 0.86 0.01 . 1 . . . . . . . . 5399 1 1212 . 1 1 96 96 LEU HG H 1 1.67 0.01 . 1 . . . . . . . . 5399 1 1213 . 1 1 96 96 LEU H H 1 8.18 0.01 . 1 . . . . . . . . 5399 1 1214 . 1 1 96 96 LEU N N 15 124.36 0.19 . 1 . . . . . . . . 5399 1 1215 . 1 1 97 97 PRO N N 15 140.82 0.05 . 1 . . . . . . . . 5399 1 stop_ save_